5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione

C15H10ClNOS — CID 54410912

IUPAC5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H10ClNOS/c16-12-8-6-11(7-9-12)14-13(17-15(19)18-14)10-4-2-1-3-5-10/h1-9H,(H,17,19)
InChIKeyVUBQSGIBNPTRSZ-UHFFFAOYSA-N
MW287.77 g/mol
LogP5.32
Rot. Bonds2

About 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione

5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 54410912) has the molecular formula C15H10ClNOS and a molecular weight of 287.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID54410912
Molecular FormulaC15H10ClNOS
Molecular Weight287.77 g/mol
Exact Mass287.02
IUPAC Name5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H10ClNOS/c16-12-8-6-11(7-9-12)14-13(17-15(19)18-14)10-4-2-1-3-5-10/h1-9H,(H,17,19)
InChIKeyVUBQSGIBNPTRSZ-UHFFFAOYSA-N
XLogP5.32
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.77
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione (CID 54410912) is 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione is S=c1[nH]c(-c2ccccc2)c(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is VUBQSGIBNPTRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNOS/c16-12-8-6-11(7-9-12)14-13(17-15(19)18-14)10-4-2-1-3-5-10/h1-9H,(H,17,19).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione?
5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 287.77 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 54410912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).