5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid

C9H8ClNO2S — CID 91728643

IUPAC5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid
SMILESCC1(C(=O)O)Nc2cc(Cl)ccc2S1
InChIInChI=1S/C9H8ClNO2S/c1-9(8(12)13)11-6-4-5(10)2-3-7(6)14-9/h2-4,11H,1H3,(H,12,13)
InChIKeyKPAQQQPSNSPVLT-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.66
Rot. Bonds1

About 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid

5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid (PubChem CID 91728643) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid
PubChem CID91728643
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid
SMILESCC1(C(=O)O)Nc2cc(Cl)ccc2S1
InChIInChI=1S/C9H8ClNO2S/c1-9(8(12)13)11-6-4-5(10)2-3-7(6)14-9/h2-4,11H,1H3,(H,12,13)
InChIKeyKPAQQQPSNSPVLT-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid (CID 91728643) is 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid is CC1(C(=O)O)Nc2cc(Cl)ccc2S1.
What is the InChIKey of 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is KPAQQQPSNSPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-9(8(12)13)11-6-4-5(10)2-3-7(6)14-9/h2-4,11H,1H3,(H,12,13).
What are the key properties of 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid?
5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 229.69 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3H-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 91728643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).