3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole

C15H12ClN3OS — CID 2745715

IUPAC3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole
SMILESCSc1nccc(-c2c(-c3ccc(Cl)cc3)noc2C)n1
InChIInChI=1S/C15H12ClN3OS/c1-9-13(12-7-8-17-15(18-12)21-2)14(19-20-9)10-3-5-11(16)6-4-10/h3-8H,1-2H3
InChIKeyIRKRSNUUKXKIOD-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.48
Rot. Bonds3

About 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole

3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole (PubChem CID 2745715) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole
PubChem CID2745715
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole
SMILESCSc1nccc(-c2c(-c3ccc(Cl)cc3)noc2C)n1
InChIInChI=1S/C15H12ClN3OS/c1-9-13(12-7-8-17-15(18-12)21-2)14(19-20-9)10-3-5-11(16)6-4-10/h3-8H,1-2H3
InChIKeyIRKRSNUUKXKIOD-UHFFFAOYSA-N
XLogP4.48
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole (CID 2745715) is 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole is CSc1nccc(-c2c(-c3ccc(Cl)cc3)noc2C)n1.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole?
The InChIKey is IRKRSNUUKXKIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c1-9-13(12-7-8-17-15(18-12)21-2)14(19-20-9)10-3-5-11(16)6-4-10/h3-8H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole?
3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole has a molecular weight of 317.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole is sourced from PubChem (CID 2745715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).