4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid

C12H9F3N2O3S — CID 75176671

IUPAC4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(OC(F)(F)F)cc2)sc1C(=O)O
InChIInChI=1S/C12H9F3N2O3S/c1-6-9(10(18)19)21-11(16-6)17-7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyKGCVTHPGEQDPJJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.79
Rot. Bonds4

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

4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid (PubChem CID 75176671) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
PubChem CID75176671
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(OC(F)(F)F)cc2)sc1C(=O)O
InChIInChI=1S/C12H9F3N2O3S/c1-6-9(10(18)19)21-11(16-6)17-7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyKGCVTHPGEQDPJJ-UHFFFAOYSA-N
XLogP3.79
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 116700991
2-(benzenesulfonamido)-4-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 16944408
4-ethyl-2-(4-methoxyanilino)-1,3-thiazole-5-carboxylic acid
CID 82065160
bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
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
4-methyl-2-pyrimidin-2-yl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 55810916
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid (CID 75176671) is 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(OC(F)(F)F)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KGCVTHPGEQDPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-6-9(10(18)19)21-11(16-6)17-7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 75176671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).