4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid

C9H6ClNO2S — CID 82373317

IUPAC4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid
SMILESCc1cc(Cl)c2nc(C(=O)O)sc2c1
InChIInChI=1S/C9H6ClNO2S/c1-4-2-5(10)7-6(3-4)14-8(11-7)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyQSDULHRUVDPXRU-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.96
Rot. Bonds1

About 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid

4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid (PubChem CID 82373317) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid
PubChem CID82373317
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid
SMILESCc1cc(Cl)c2nc(C(=O)O)sc2c1
InChIInChI=1S/C9H6ClNO2S/c1-4-2-5(10)7-6(3-4)14-8(11-7)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyQSDULHRUVDPXRU-UHFFFAOYSA-N
XLogP2.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid (CID 82373317) is 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid is Cc1cc(Cl)c2nc(C(=O)O)sc2c1.
What is the InChIKey of 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is QSDULHRUVDPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-4-2-5(10)7-6(3-4)14-8(11-7)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid?
4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 227.67 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 82373317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).