3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole

C15H9ClF3N3OS — CID 46519215

IUPAC3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESFC(F)(F)c1ccnc(SCc2cc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C15H9ClF3N3OS/c16-10-3-1-9(2-4-10)12-7-11(23-22-12)8-24-14-20-6-5-13(21-14)15(17,18)19/h1-7H,8H2
InChIKeyUKUKNVJMJPHLJC-UHFFFAOYSA-N
MW371.77 g/mol
LogP5.10
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 46519215) has the molecular formula C15H9ClF3N3OS and a molecular weight of 371.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID46519215
Molecular FormulaC15H9ClF3N3OS
Molecular Weight371.77 g/mol
Exact Mass371.01
IUPAC Name3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESFC(F)(F)c1ccnc(SCc2cc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C15H9ClF3N3OS/c16-10-3-1-9(2-4-10)12-7-11(23-22-12)8-24-14-20-6-5-13(21-14)15(17,18)19/h1-7H,8H2
InChIKeyUKUKNVJMJPHLJC-UHFFFAOYSA-N
XLogP5.10
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.77
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 31008824
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86917946
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 138465127
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 126390833
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46518658
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565
2-ethyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 47143091
2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 75403611
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172798324
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 16605178
3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 139215073

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole (CID 46519215) is 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole is FC(F)(F)c1ccnc(SCc2cc(-c3ccc(Cl)cc3)no2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is UKUKNVJMJPHLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3OS/c16-10-3-1-9(2-4-10)12-7-11(23-22-12)8-24-14-20-6-5-13(21-14)15(17,18)19/h1-7H,8H2.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 371.77 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 46519215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).