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

C15H10ClNOS — CID 54471084

IUPAC4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccccc2)o1
InChIInChI=1S/C15H10ClNOS/c16-12-8-6-10(7-9-12)13-14(18-15(19)17-13)11-4-2-1-3-5-11/h1-9H,(H,17,19)
InChIKeyXIKMXWIJYIUUDI-UHFFFAOYSA-N
MW287.77 g/mol
LogP5.32
Rot. Bonds2

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

4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 54471084) has the molecular formula C15H10ClNOS and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione
PubChem CID54471084
Molecular FormulaC15H10ClNOS
Molecular Weight287.77 g/mol
Exact Mass287.02
IUPAC Name4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccccc2)o1
InChIInChI=1S/C15H10ClNOS/c16-12-8-6-10(7-9-12)13-14(18-15(19)17-13)11-4-2-1-3-5-11/h1-9H,(H,17,19)
InChIKeyXIKMXWIJYIUUDI-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 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione (CID 54471084) is 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione is S=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccccc2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is XIKMXWIJYIUUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNOS/c16-12-8-6-10(7-9-12)13-14(18-15(19)17-13)11-4-2-1-3-5-11/h1-9H,(H,17,19).
What are the key properties of 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
4-(4-chlorophenyl)-5-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 4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 54471084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).