2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C14H15F3N2O2S — CID 70234408

IUPAC2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1cc(C(F)(F)F)nc(C2=NCCS2)c1C(=O)O
InChIInChI=1S/C14H15F3N2O2S/c1-7(2)5-8-6-9(14(15,16)17)19-11(10(8)13(20)21)12-18-3-4-22-12/h6-7H,3-5H2,1-2H3,(H,20,21)
InChIKeyMXINBIZPTWUGTO-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.49
Rot. Bonds4

About 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 70234408) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID70234408
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1cc(C(F)(F)F)nc(C2=NCCS2)c1C(=O)O
InChIInChI=1S/C14H15F3N2O2S/c1-7(2)5-8-6-9(14(15,16)17)19-11(10(8)13(20)21)12-18-3-4-22-12/h6-7H,3-5H2,1-2H3,(H,20,21)
InChIKeyMXINBIZPTWUGTO-UHFFFAOYSA-N
XLogP3.49
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 70234408) is 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1cc(C(F)(F)F)nc(C2=NCCS2)c1C(=O)O.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MXINBIZPTWUGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-7(2)5-8-6-9(14(15,16)17)19-11(10(8)13(20)21)12-18-3-4-22-12/h6-7H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 70234408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).