3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole

C17H14ClNOS — CID 1479598

IUPAC3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole
SMILESCc1ccc(SCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C17H14ClNOS/c1-12-2-8-16(9-3-12)21-11-15-10-17(19-20-15)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3
InChIKeyNYDCTQAKUDECSW-UHFFFAOYSA-N
MW315.83 g/mol
LogP5.60
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole (PubChem CID 1479598) has the molecular formula C17H14ClNOS and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole
PubChem CID1479598
Molecular FormulaC17H14ClNOS
Molecular Weight315.83 g/mol
Exact Mass315.05
IUPAC Name3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole
SMILESCc1ccc(SCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C17H14ClNOS/c1-12-2-8-16(9-3-12)21-11-15-10-17(19-20-15)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3
InChIKeyNYDCTQAKUDECSW-UHFFFAOYSA-N
XLogP5.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.83
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole (CID 1479598) is 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole is Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is NYDCTQAKUDECSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c1-12-2-8-16(9-3-12)21-11-15-10-17(19-20-15)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 315.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 1479598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).