Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28146
- Core Entity Id
- 34470
- Source Entity Count
- 1
- Preferred Name
- Obt
- Name En
- Pubchem Id
- 13625
- Smiles Canonical
- C1=CC=C2C(=C1)NC(=O)S2
- Molecular Formula
- C7H5NOS
- Molecular Weight
- 151.1900
- Inchikey
- YEDUAINPPJYDJZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- Isomeric Smiles
- C1=CC=C2C(=C1)NC(=O)S2
- Cas Id
- 4464-59-9
- Ob Score
- 70.0290
- Mol Logp
- 1.5896
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
OBT
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
OBT
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Obt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-Benzothiazol-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzothiazol-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzothiazol-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-benzothiazol-2(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Benzothiazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Benzothiazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Benzothiazolone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzothiazolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzothiazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzothiazolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzothiazolinone (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzothiazolol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzothiazolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzothiazolol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzothiazolone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzothiazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzothiazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HYDROXYBENZOTHIAZOLE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HYDROXYBENZOTHIAZOLE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybenzothiazole
Role
alias
Source
TCMBank
Preferred
No
Name
3H-1,3-benzothiazol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-1,3-benzothiazol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3H-1,3-benzothiazol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
407607_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4464-59-9
Role
alias
Source
TCMBank
Preferred
No
Name
60362-05-2
Role
alias
Source
TCMBank
Preferred
No
Name
92353-21-4
Role
alias
Source
TCMBank
Preferred
No
Name
934-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
934-34-9
Role
alias
Source
TCMBank
Preferred
No
Name
934-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-24484
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS019693
Role
alias
Source
TCMBank
Preferred
No
Name
BENZTHIAZOLINE,2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
Benzothiazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzothiazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzothiazolone
Role
alias
Source
TCMBank
Preferred
No
Name
Carbamothioic acid, (2-mercatophenyl)-, .gamma.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-281-1
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697050
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000737673
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 33823
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7706
Role
alias
Source
TCMBank
Preferred
No
Name
NSC26422
Role
alias
Source
TCMBank
Preferred
No
Name
S-Orthophenylenethiocarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
SBB005792
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112468
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000640954-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST5073356
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00066150
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00395576
Role
alias
Source
TCMBank
Preferred
No
Name
benzothiazolol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzothiazolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
c1130
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzothiazol-2-ol1,3-benzothiazol-2(3H)-one2(3H)-Benzothiazolone2-Benzothiazolinone2-Benzothiazolinone (8CI)2-Benzothiazolol2-Benzothiazolone2-HYDROXYBENZOTHIAZOLE3H-1,3-benzothiazol-2-one407607_ALDRICH4464-59-960362-05-292353-21-4934-34-9AI3-24484AIDS019693BENZTHIAZOLINE,2-ONEBenzothiazoloneCarbamothioic acid, (2-mercatophenyl)-, .gamma.-lactoneEINECS 213-281-1InChI=1/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9MLS000697050MLS000737673NSC 33823NSC 7706NSC26422S-OrthophenylenethiocarbamateSBB005792SMR000112468SR-01000640954-1ST5073356ZINC00066150ZINC00395576benzothiazololc1130
Cross References
Trusted external identifiers retained for this final record.
Cas
4464-59-9
Herb
HBIN037661
Tcmsp
MOL010574
Sym Map
SMIT11601
Pub Chem
13625
Tcmbank
TCMBANKIN014118
Etcm Ingredient
OBT
Itcmdb Generated
ITX-INGREDIENT-EFAADDEE0C7D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Mol Wt
151.19
Cas Id
4464-59-9
Smiles
C1=CC=C2C(=C1)NC(=O)S2
Mol Log P
1.5896
Version
v1,v2
In Ch Ikey
YEDUAINPPJYDJZ-UHFFFAOYSA-N
Ob Score
70.02970.0293346370.029335
Suppress
0
Num Hdonors
1
Drug Likeness
0.609
Num Hacceptors
2
Isomeric Smiles
C1=CC=C2C(=C1)NC(=O)S2
Molecule Weight
151.2
Canonical Smiles
C1=CC=C2C(=C1)NC(=O)S2
Herb Alias Names
Benzothiazolone934-34-92-Benzothiazolol2-HYDROXYBENZOTHIAZOLE2(3H)-Benzothiazolone1,3-Benzothiazol-2-ol2-Benzothiazolone2-Benzothiazolinonebenzothiazolol3H-1,3-benzothiazol-2-one
Molecular Weight
151.010
Molecular Weight
151.19
Molecular Formula
C7H5NOS
Molecular Formula
C7H5NOS
Molecular Formula
C7H5NOS
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.609