4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid

C12H12N2O4S2 — CID 80569518

IUPAC4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(S(C)(=O)=O)cc2)sc1C(=O)O
InChIInChI=1S/C12H12N2O4S2/c1-7-10(11(15)16)19-12(13-7)14-8-3-5-9(6-4-8)20(2,17)18/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNTKFLGRPKYTAOF-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.30
Rot. Bonds4

About 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80569518) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
PubChem CID80569518
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(S(C)(=O)=O)cc2)sc1C(=O)O
InChIInChI=1S/C12H12N2O4S2/c1-7-10(11(15)16)19-12(13-7)14-8-3-5-9(6-4-8)20(2,17)18/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNTKFLGRPKYTAOF-UHFFFAOYSA-N
XLogP2.30
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-(4-methylsulfonylphenyl)methanone
CID 11842444
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-(1-benzothiophen-5-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570081
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363
2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20983476
4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 22222233
4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5068079
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
N,N,4-trimethyl-2-[[2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 30942275

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid (CID 80569518) is 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NTKFLGRPKYTAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-7-10(11(15)16)19-12(13-7)14-8-3-5-9(6-4-8)20(2,17)18/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).