2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid

C15H10ClNO2S — CID 107470328

IUPAC2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1Cl
InChIInChI=1S/C15H10ClNO2S/c1-8-2-3-9(6-11(8)16)14-17-12-5-4-10(15(18)19)7-13(12)20-14/h2-7H,1H3,(H,18,19)
InChIKeyJKSZCLUICPEQKR-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.62
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid

2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470328) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470328
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1Cl
InChIInChI=1S/C15H10ClNO2S/c1-8-2-3-9(6-11(8)16)14-17-12-5-4-10(15(18)19)7-13(12)20-14/h2-7H,1H3,(H,18,19)
InChIKeyJKSZCLUICPEQKR-UHFFFAOYSA-N
XLogP4.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470328) is 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid is Cc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is JKSZCLUICPEQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c1-8-2-3-9(6-11(8)16)14-17-12-5-4-10(15(18)19)7-13(12)20-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 303.77 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).