3-methyl-1,2-benzothiazole-7-carboxylic acid

C9H7NO2S — CID 83818286

IUPAC3-methyl-1,2-benzothiazole-7-carboxylic acid
SMILESCc1nsc2c(C(=O)O)cccc12
InChIInChI=1S/C9H7NO2S/c1-5-6-3-2-4-7(9(11)12)8(6)13-10-5/h2-4H,1H3,(H,11,12)
InChIKeyRWZQYSJKVYORHB-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.30
Rot. Bonds1

About 3-methyl-1,2-benzothiazole-7-carboxylic acid

3-methyl-1,2-benzothiazole-7-carboxylic acid (PubChem CID 83818286) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-methyl-1,2-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2-benzothiazole-7-carboxylic acid
PubChem CID83818286
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name3-methyl-1,2-benzothiazole-7-carboxylic acid
SMILESCc1nsc2c(C(=O)O)cccc12
InChIInChI=1S/C9H7NO2S/c1-5-6-3-2-4-7(9(11)12)8(6)13-10-5/h2-4H,1H3,(H,11,12)
InChIKeyRWZQYSJKVYORHB-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

N-[1-(3-methyl-1,2-benzothiazol-7-yl)ethylidene]hydroxylamine
CID 72746402
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
4-methylquinoline-8-carboxylic acid
CID 12597844
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
4-(5-methyl-1,2,4-thiadiazol-3-yl)naphthalene-1-carboxylic acid
CID 174669002
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylpyridine-3-carboxylic acid;hydroiodide
CID 70394156
3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
CID 117181648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-benzothiazole-7-carboxylic acid?
The IUPAC name of 3-methyl-1,2-benzothiazole-7-carboxylic acid (CID 83818286) is 3-methyl-1,2-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 3-methyl-1,2-benzothiazole-7-carboxylic acid?
The canonical SMILES for 3-methyl-1,2-benzothiazole-7-carboxylic acid is Cc1nsc2c(C(=O)O)cccc12.
What is the InChIKey of 3-methyl-1,2-benzothiazole-7-carboxylic acid?
The InChIKey is RWZQYSJKVYORHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-5-6-3-2-4-7(9(11)12)8(6)13-10-5/h2-4H,1H3,(H,11,12).
What are the key properties of 3-methyl-1,2-benzothiazole-7-carboxylic acid?
3-methyl-1,2-benzothiazole-7-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-7-carboxylic acid is sourced from PubChem (CID 83818286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).