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

C16H13NOS2 — CID 21408871

IUPAC4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione
SMILESCSc1ccc(-c2[nH]c(=S)oc2-c2ccccc2)cc1
InChIInChI=1S/C16H13NOS2/c1-20-13-9-7-11(8-10-13)14-15(18-16(19)17-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)
InChIKeyCQLNLPSQMQMTOZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.39
Rot. Bonds3

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

4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 21408871) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione
PubChem CID21408871
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione
SMILESCSc1ccc(-c2[nH]c(=S)oc2-c2ccccc2)cc1
InChIInChI=1S/C16H13NOS2/c1-20-13-9-7-11(8-10-13)14-15(18-16(19)17-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)
InChIKeyCQLNLPSQMQMTOZ-UHFFFAOYSA-N
XLogP5.39
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione (CID 21408871) is 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione is CSc1ccc(-c2[nH]c(=S)oc2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is CQLNLPSQMQMTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-20-13-9-7-11(8-10-13)14-15(18-16(19)17-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19).
What are the key properties of 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione?
4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 299.42 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 21408871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).