5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid

C16H11F3N4O2S — CID 58456297

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)O)s2)c1
InChIInChI=1S/C16H11F3N4O2S/c1-8-4-9(11-7-21-13(26-11)14(24)25)6-10(5-8)22-15-20-3-2-12(23-15)16(17,18)19/h2-7H,1H3,(H,24,25)(H,20,22,23)
InChIKeySCKQTPKQZQEYKG-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.37
Rot. Bonds4

About 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 58456297) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
PubChem CID58456297
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)O)s2)c1
InChIInChI=1S/C16H11F3N4O2S/c1-8-4-9(11-7-21-13(26-11)14(24)25)6-10(5-8)22-15-20-3-2-12(23-15)16(17,18)19/h2-7H,1H3,(H,24,25)(H,20,22,23)
InChIKeySCKQTPKQZQEYKG-UHFFFAOYSA-N
XLogP4.37
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclohexanecarboxylic acid
CID 53251506
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
N-(3,5-dimethylphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9856983
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
(2-(2-(3-Methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589517
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(4-Methyl-2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-5-yl)ethanol
CID 44593469
US8759366, (1S,2R,4R)-4-hydroxy-2-methyl-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclohexanecarboxylic acid and enantiomer
CID 67431249
4-[1-Hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70983143
4-[1-Hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71023400
trans-4-{(1S)-1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]ethyl}cyclohexanecarboxylic acid
CID 71023405

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid (CID 58456297) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is SCKQTPKQZQEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c1-8-4-9(11-7-21-13(26-11)14(24)25)6-10(5-8)22-15-20-3-2-12(23-15)16(17,18)19/h2-7H,1H3,(H,24,25)(H,20,22,23).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 58456297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).