3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid

C12H12N2O4S2 — CID 60868846

IUPAC3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2snc(C)c2C(=O)O)cc1
InChIInChI=1S/C12H12N2O4S2/c1-7-3-5-9(6-4-7)20(17,18)14-11-10(12(15)16)8(2)13-19-11/h3-6,14H,1-2H3,(H,15,16)
InChIKeyAMCDUZNKXDNCQF-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.26
Rot. Bonds4

About 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60868846) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID60868846
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2snc(C)c2C(=O)O)cc1
InChIInChI=1S/C12H12N2O4S2/c1-7-3-5-9(6-4-7)20(17,18)14-11-10(12(15)16)8(2)13-19-11/h3-6,14H,1-2H3,(H,15,16)
InChIKeyAMCDUZNKXDNCQF-UHFFFAOYSA-N
XLogP2.26
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4-dimethylphenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869394
5-[(2-fluoro-5-methylphenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870153
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
5-[(2-chlorophenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868855
5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 61458183
3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2,4-dicarboxylic acid
CID 19349749
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869983
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
3-methyl-5-(pyrrolidin-1-ylsulfonylamino)-1,2-thiazole-4-carboxylic acid
CID 60869216
5-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79988799
5-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 105399703
2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylic acid
CID 16778282

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid (CID 60868846) is 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2snc(C)c2C(=O)O)cc1.
What is the InChIKey of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is AMCDUZNKXDNCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-7-3-5-9(6-4-7)20(17,18)14-11-10(12(15)16)8(2)13-19-11/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).