2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid

C11H11NO2S — CID 84686763

IUPAC2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid
SMILESCc1nc2c(C)cc(C)c(C(=O)O)c2s1
InChIInChI=1S/C11H11NO2S/c1-5-4-6(2)9-10(8(5)11(13)14)15-7(3)12-9/h4H,1-3H3,(H,13,14)
InChIKeyCGCUFJZERQUIJY-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.92
Rot. Bonds1

About 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid

2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid (PubChem CID 84686763) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid
PubChem CID84686763
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid
SMILESCc1nc2c(C)cc(C)c(C(=O)O)c2s1
InChIInChI=1S/C11H11NO2S/c1-5-4-6(2)9-10(8(5)11(13)14)15-7(3)12-9/h4H,1-3H3,(H,13,14)
InChIKeyCGCUFJZERQUIJY-UHFFFAOYSA-N
XLogP2.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-trimethyl-1,3-benzothiazole-7-carboxylic acid
CID 84686762
2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid
CID 84675176
N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine
CID 158602970
6-hydroxy-2-methyl-1,3-benzothiazole-4-carboxylic acid
CID 84676680
6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid
CID 167472743
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
3-hydroxy-2,4,6-trimethylbenzoic acid
CID 84657275
6-(2-fluoro-4-methylanilino)-2,5-dimethyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylic acid
CID 126592205
4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
CID 71732508
2-bromo-6-chloro-4-methylpyridine-3-carboxylic acid
CID 168844397
2-(dimethylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678572
6-methoxy-2,4-dimethylpyridine-3-carboxylic acid
CID 3446565

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid (CID 84686763) is 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid is Cc1nc2c(C)cc(C)c(C(=O)O)c2s1.
What is the InChIKey of 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is CGCUFJZERQUIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-5-4-6(2)9-10(8(5)11(13)14)15-7(3)12-9/h4H,1-3H3,(H,13,14).
What are the key properties of 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid?
2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 84686763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).