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

C13H11F3N2O2S — CID 115424282

IUPAC5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2ccccc2C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-7-10(11(19)20)18-12(21-7)17-6-8-4-2-3-5-9(8)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyOUJLZGWUOYPERY-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.78
Rot. Bonds4

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

5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 115424282) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID115424282
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2ccccc2C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-7-10(11(19)20)18-12(21-7)17-6-8-4-2-3-5-9(8)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyOUJLZGWUOYPERY-UHFFFAOYSA-N
XLogP3.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306604
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
5-methyl-2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424902
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 62879966
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423972
5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
CID 115523007
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115423761
5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 64624741
2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424900
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-5-carboxamide
CID 69267793
5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 113307049
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid (CID 115424282) is 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid is Cc1sc(NCc2ccccc2C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OUJLZGWUOYPERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-7-10(11(19)20)18-12(21-7)17-6-8-4-2-3-5-9(8)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid?
5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).