4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid

C14H10N2O3S2 — CID 87766416

IUPAC4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid
SMILESNc1cc2nc(-c3ccc(C(=O)O)cc3)sc2cc1OS
InChIInChI=1S/C14H10N2O3S2/c15-9-5-10-12(6-11(9)19-20)21-13(16-10)7-1-3-8(4-2-7)14(17)18/h1-6,20H,15H2,(H,17,18)
InChIKeyAAEQGOZDOZFXAJ-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.47
Rot. Bonds3

About 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid

4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid (PubChem CID 87766416) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid
PubChem CID87766416
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid
SMILESNc1cc2nc(-c3ccc(C(=O)O)cc3)sc2cc1OS
InChIInChI=1S/C14H10N2O3S2/c15-9-5-10-12(6-11(9)19-20)21-13(16-10)7-1-3-8(4-2-7)14(17)18/h1-6,20H,15H2,(H,17,18)
InChIKeyAAEQGOZDOZFXAJ-UHFFFAOYSA-N
XLogP3.47
TPSA85.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831052
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
6-methoxy-2-phenyl-1,3-benzothiazole-5-carboxylic acid
CID 67851580
3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831039
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
CID 20556656
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
CID 95909734
prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate
CID 95909675

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid (CID 87766416) is 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid is Nc1cc2nc(-c3ccc(C(=O)O)cc3)sc2cc1OS.
What is the InChIKey of 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid?
The InChIKey is AAEQGOZDOZFXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S2/c15-9-5-10-12(6-11(9)19-20)21-13(16-10)7-1-3-8(4-2-7)14(17)18/h1-6,20H,15H2,(H,17,18).
What are the key properties of 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid?
4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid has a molecular weight of 318.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 87766416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).