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

C13H11F3N2O2S — CID 80568831

IUPAC4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H11F3N2O2S/c1-6-3-4-8(13(14,15)16)5-9(6)18-12-17-7(2)10(21-12)11(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyJRLPDYZKVGIBCU-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.22
Rot. Bonds3

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

4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80568831) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
PubChem CID80568831
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H11F3N2O2S/c1-6-3-4-8(13(14,15)16)5-9(6)18-12-17-7(2)10(21-12)11(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyJRLPDYZKVGIBCU-UHFFFAOYSA-N
XLogP4.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132750
2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 116700991
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570556
4-methyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 9154510
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
3-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062753
1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide
CID 156828667
5-[2-methyl-5-(trifluoromethyl)anilino]furan-2-carboxylic acid
CID 66477754
2-(2,6-dichloro-3-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569552
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569590

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid (CID 80568831) is 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid is Cc1ccc(C(F)(F)F)cc1Nc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JRLPDYZKVGIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-6-3-4-8(13(14,15)16)5-9(6)18-12-17-7(2)10(21-12)11(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80568831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).