4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid

C15H11ClN2O2S — CID 63527636

IUPAC4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H11ClN2O2S/c1-8-6-9(14(19)20)2-4-11(8)17-15-18-12-5-3-10(16)7-13(12)21-15/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyQJSUHBTVVJNKGH-UHFFFAOYSA-N
MW318.79 g/mol
LogP4.70
Rot. Bonds3

About 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid

4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid (PubChem CID 63527636) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
PubChem CID63527636
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H11ClN2O2S/c1-8-6-9(14(19)20)2-4-11(8)17-15-18-12-5-3-10(16)7-13(12)21-15/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyQJSUHBTVVJNKGH-UHFFFAOYSA-N
XLogP4.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]benzamide
CID 82775308
N-(5-bromo-2-methylphenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 53414874
6-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79528843
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid
CID 11496402
6-chloro-N-(3-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79526478
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
CID 86656917
4-(4-chloro-2-methylanilino)-2-methylquinoline-6-carboxylate
CID 4257239
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid (CID 63527636) is 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid?
The InChIKey is QJSUHBTVVJNKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-8-6-9(14(19)20)2-4-11(8)17-15-18-12-5-3-10(16)7-13(12)21-15/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid?
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid has a molecular weight of 318.79 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 63527636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).