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

C9H7NO2S — CID 119091223

IUPAC4-methyl-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cccc2snc(C(=O)O)c12
InChIInChI=1S/C9H7NO2S/c1-5-3-2-4-6-7(5)8(9(11)12)10-13-6/h2-4H,1H3,(H,11,12)
InChIKeyPRVCTAQEGSEQSG-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.30
Rot. Bonds1

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

4-methyl-1,2-benzothiazole-3-carboxylic acid (PubChem CID 119091223) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-methyl-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1,2-benzothiazole-3-carboxylic acid
PubChem CID119091223
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name4-methyl-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cccc2snc(C(=O)O)c12
InChIInChI=1S/C9H7NO2S/c1-5-3-2-4-6-7(5)8(9(11)12)10-13-6/h2-4H,1H3,(H,11,12)
InChIKeyPRVCTAQEGSEQSG-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

Analyze 4-methyl-1,2-benzothiazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
CID 84780187
4-methyl-3-propan-2-yl-1,2-benzothiazole
CID 163259018
3-methyl-[1,2]thiazolo[4,5-c]pyridine-4-carboxylic acid
CID 82401346
4-methyl-1H-indazole-3-carboxylic acid;hydrochloride
CID 67853661
5-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510392
3,5-dimethylisoquinoline-1-carboxylic acid
CID 84670077
3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid
CID 117376822
2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424811
5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid
CID 117410499
4-methoxy-3-methyl-1,2-benzothiazole
CID 58327602
4-methyl-3-piperidin-4-yl-1,2-benzothiazole
CID 18365321
2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid
CID 10449673

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 4-methyl-1,2-benzothiazole-3-carboxylic acid (CID 119091223) is 4-methyl-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 4-methyl-1,2-benzothiazole-3-carboxylic acid is Cc1cccc2snc(C(=O)O)c12.
What is the InChIKey of 4-methyl-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is PRVCTAQEGSEQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-5-3-2-4-6-7(5)8(9(11)12)10-13-6/h2-4H,1H3,(H,11,12).
What are the key properties of 4-methyl-1,2-benzothiazole-3-carboxylic acid?
4-methyl-1,2-benzothiazole-3-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 4-methyl-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 119091223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).