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

C12H8ClF3N2O2S — CID 116700991

IUPAC2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2cc(Cl)cc(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C12H8ClF3N2O2S/c1-5-9(10(19)20)21-11(17-5)18-8-3-6(12(14,15)16)2-7(13)4-8/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyBBYXIWALWSEQKQ-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.57
Rot. Bonds3

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

2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 116700991) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID116700991
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Name2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2cc(Cl)cc(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C12H8ClF3N2O2S/c1-5-9(10(19)20)21-11(17-5)18-8-3-6(12(14,15)16)2-7(13)4-8/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyBBYXIWALWSEQKQ-UHFFFAOYSA-N
XLogP4.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
CID 80568831
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 116700994
2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxylic acid
CID 116700317
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 118732493
4-methyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 9154510
2-(4-fluoroanilino)-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 30142300
4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 115565223
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 116700991) is 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2cc(Cl)cc(C(F)(F)F)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BBYXIWALWSEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-5-9(10(19)20)21-11(17-5)18-8-3-6(12(14,15)16)2-7(13)4-8/h2-4H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 336.72 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 116700991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).