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

C14H10N2O2S2 — CID 59831039

IUPAC3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
SMILESNc1cc2sc(-c3cccc(C(=O)O)c3)nc2cc1S
InChIInChI=1S/C14H10N2O2S2/c15-9-5-12-10(6-11(9)19)16-13(20-12)7-2-1-3-8(4-7)14(17)18/h1-6,19H,15H2,(H,17,18)
InChIKeyAXGWSBKOPLNVEK-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.53
Rot. Bonds2

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

3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid (PubChem CID 59831039) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
PubChem CID59831039
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
SMILESNc1cc2sc(-c3cccc(C(=O)O)c3)nc2cc1S
InChIInChI=1S/C14H10N2O2S2/c15-9-5-12-10(6-11(9)19)16-13(20-12)7-2-1-3-8(4-7)14(17)18/h1-6,19H,15H2,(H,17,18)
InChIKeyAXGWSBKOPLNVEK-UHFFFAOYSA-N
XLogP3.53
TPSA76.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
3-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 170725745
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid
CID 87766416
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
3-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylbenzamide
CID 39826228

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid (CID 59831039) is 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid is Nc1cc2sc(-c3cccc(C(=O)O)c3)nc2cc1S.
What is the InChIKey of 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
The InChIKey is AXGWSBKOPLNVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c15-9-5-12-10(6-11(9)19)16-13(20-12)7-2-1-3-8(4-7)14(17)18/h1-6,19H,15H2,(H,17,18).
What are the key properties of 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid has a molecular weight of 302.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 59831039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).