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

C15H9ClFNOS — CID 21408858

IUPAC5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione
SMILESFc1ccc(-c2[nH]c(=S)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClFNOS/c16-11-5-1-10(2-6-11)14-13(18-15(20)19-14)9-3-7-12(17)8-4-9/h1-8H,(H,18,20)
InChIKeyQNTKDWDFHRSDPO-UHFFFAOYSA-N
MW305.76 g/mol
LogP5.46
Rot. Bonds2

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

5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione (PubChem CID 21408858) has the molecular formula C15H9ClFNOS and a molecular weight of 305.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione
PubChem CID21408858
Molecular FormulaC15H9ClFNOS
Molecular Weight305.76 g/mol
Exact Mass305.01
IUPAC Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione
SMILESFc1ccc(-c2[nH]c(=S)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClFNOS/c16-11-5-1-10(2-6-11)14-13(18-15(20)19-14)9-3-7-12(17)8-4-9/h1-8H,(H,18,20)
InChIKeyQNTKDWDFHRSDPO-UHFFFAOYSA-N
XLogP5.46
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.76
LogP ≤ 55.46
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-(4-fluorophenyl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione (CID 21408858) is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione is Fc1ccc(-c2[nH]c(=S)oc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione?
The InChIKey is QNTKDWDFHRSDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNOS/c16-11-5-1-10(2-6-11)14-13(18-15(20)19-14)9-3-7-12(17)8-4-9/h1-8H,(H,18,20).
What are the key properties of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione?
5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-oxazole-2-thione has a molecular weight of 305.76 g/mol, XLogP of 5.46, 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-(4-fluorophenyl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 21408858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).