2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole

C17H14F3N3OS — CID 24675633

IUPAC2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole
SMILESCc1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)co2)c(C)c1
InChIInChI=1S/C17H14F3N3OS/c1-10-3-4-13(11(2)7-10)15-22-12(8-24-15)9-25-16-21-6-5-14(23-16)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyLIRUJCCMASBKDL-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.06
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole

2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 24675633) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID24675633
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole
SMILESCc1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)co2)c(C)c1
InChIInChI=1S/C17H14F3N3OS/c1-10-3-4-13(11(2)7-10)15-22-12(8-24-15)9-25-16-21-6-5-14(23-16)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyLIRUJCCMASBKDL-UHFFFAOYSA-N
XLogP5.06
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole (CID 24675633) is 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole is Cc1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)co2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is LIRUJCCMASBKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c1-10-3-4-13(11(2)7-10)15-22-12(8-24-15)9-25-16-21-6-5-14(23-16)17(18,19)20/h3-8H,9H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole?
2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 365.38 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 24675633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).