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

C9H7NO2S — CID 15054423

IUPAC3-methyl-1,2-benzothiazole-5-carboxylic acid
SMILESCc1nsc2ccc(C(=O)O)cc12
InChIInChI=1S/C9H7NO2S/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4H,1H3,(H,11,12)
InChIKeyNSGKJCIWPOVPFW-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.30
Rot. Bonds1

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

3-methyl-1,2-benzothiazole-5-carboxylic acid (PubChem CID 15054423) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-methyl-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2-benzothiazole-5-carboxylic acid
PubChem CID15054423
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name3-methyl-1,2-benzothiazole-5-carboxylic acid
SMILESCc1nsc2ccc(C(=O)O)cc12
InChIInChI=1S/C9H7NO2S/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4H,1H3,(H,11,12)
InChIKeyNSGKJCIWPOVPFW-UHFFFAOYSA-N
XLogP2.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1,2-benzothiazole-5-carboxylic acid
CID 83844244
3,5-dimethyl-1,2-benzothiazole
CID 14145205
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-(cyclopropylamino)-1,2-benzothiazole-5-carboxylic acid
CID 83841475
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid
CID 83838731
3-(3-methyl-1,2-benzothiazol-5-yl)propanal
CID 117293767
4-methylquinazoline-6-carboxylic acid
CID 84661394
4-methylquinoline-6-carboxylic acid;hydrochloride
CID 71811102
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679
4-amino-2-methylquinoline-6-carboxylic acid;hydrochloride
CID 139269662

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 3-methyl-1,2-benzothiazole-5-carboxylic acid (CID 15054423) is 3-methyl-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1,2-benzothiazole-5-carboxylic acid is Cc1nsc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-methyl-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is NSGKJCIWPOVPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4H,1H3,(H,11,12).
What are the key properties of 3-methyl-1,2-benzothiazole-5-carboxylic acid?
3-methyl-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 193.23 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 15054423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).