4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid

C14H11N3O2S2 — CID 144699528

IUPAC4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid
SMILESNc1nc2c(SNc3ccc(C(=O)O)cc3)cccc2s1
InChIInChI=1S/C14H11N3O2S2/c15-14-16-12-10(20-14)2-1-3-11(12)21-17-9-6-4-8(5-7-9)13(18)19/h1-7,17H,(H2,15,16)(H,18,19)
InChIKeyWIGCJXMWWZPQKB-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.70
Rot. Bonds4

About 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid

4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid (PubChem CID 144699528) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid
PubChem CID144699528
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid
SMILESNc1nc2c(SNc3ccc(C(=O)O)cc3)cccc2s1
InChIInChI=1S/C14H11N3O2S2/c15-14-16-12-10(20-14)2-1-3-11(12)21-17-9-6-4-8(5-7-9)13(18)19/h1-7,17H,(H2,15,16)(H,18,19)
InChIKeyWIGCJXMWWZPQKB-UHFFFAOYSA-N
XLogP3.70
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-hydrazinyl-1,6-naphthyridin-8-yl)sulfanylamino]benzoic acid
CID 144700018
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
CID 54163546
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21232581
4-(dimethylaminosulfanylamino)benzoic acid
CID 143243345
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
CID 146582836
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid
CID 153363651

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid (CID 144699528) is 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid is Nc1nc2c(SNc3ccc(C(=O)O)cc3)cccc2s1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid?
The InChIKey is WIGCJXMWWZPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c15-14-16-12-10(20-14)2-1-3-11(12)21-17-9-6-4-8(5-7-9)13(18)19/h1-7,17H,(H2,15,16)(H,18,19).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid?
4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid has a molecular weight of 317.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid is sourced from PubChem (CID 144699528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).