3-(2,1-benzothiazol-3-ylamino)benzoic acid

C14H10N2O2S — CID 66355903

IUPAC3-(2,1-benzothiazol-3-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2snc3ccccc23)c1
InChIInChI=1S/C14H10N2O2S/c17-14(18)9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)16-19-13/h1-8,15H,(H,17,18)
InChIKeySWQRTYKJHHMCQC-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.74
Rot. Bonds3

About 3-(2,1-benzothiazol-3-ylamino)benzoic acid

3-(2,1-benzothiazol-3-ylamino)benzoic acid (PubChem CID 66355903) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(2,1-benzothiazol-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,1-benzothiazol-3-ylamino)benzoic acid
PubChem CID66355903
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name3-(2,1-benzothiazol-3-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2snc3ccccc23)c1
InChIInChI=1S/C14H10N2O2S/c17-14(18)9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)16-19-13/h1-8,15H,(H,17,18)
InChIKeySWQRTYKJHHMCQC-UHFFFAOYSA-N
XLogP3.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
CID 66354212
4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid
CID 66356121
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790119
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245

Frequently Asked Questions

What is the IUPAC name of 3-(2,1-benzothiazol-3-ylamino)benzoic acid?
The IUPAC name of 3-(2,1-benzothiazol-3-ylamino)benzoic acid (CID 66355903) is 3-(2,1-benzothiazol-3-ylamino)benzoic acid.
What is the SMILES notation for 3-(2,1-benzothiazol-3-ylamino)benzoic acid?
The canonical SMILES for 3-(2,1-benzothiazol-3-ylamino)benzoic acid is O=C(O)c1cccc(Nc2snc3ccccc23)c1.
What is the InChIKey of 3-(2,1-benzothiazol-3-ylamino)benzoic acid?
The InChIKey is SWQRTYKJHHMCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-14(18)9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)16-19-13/h1-8,15H,(H,17,18).
What are the key properties of 3-(2,1-benzothiazol-3-ylamino)benzoic acid?
3-(2,1-benzothiazol-3-ylamino)benzoic acid has a molecular weight of 270.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1-benzothiazol-3-ylamino)benzoic acid is sourced from PubChem (CID 66355903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).