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

C15H9ClFNS2 — CID 21408471

IUPAC5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
SMILESFc1ccc(-c2[nH]c(=S)sc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClFNS2/c16-11-5-1-10(2-6-11)14-13(18-15(19)20-14)9-3-7-12(17)8-4-9/h1-8H,(H,18,19)
InChIKeyWUCCDATVLJGMDW-UHFFFAOYSA-N
MW321.83 g/mol
LogP5.93
Rot. Bonds2

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

5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione (PubChem CID 21408471) has the molecular formula C15H9ClFNS2 and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
PubChem CID21408471
Molecular FormulaC15H9ClFNS2
Molecular Weight321.83 g/mol
Exact Mass320.98
IUPAC Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
SMILESFc1ccc(-c2[nH]c(=S)sc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClFNS2/c16-11-5-1-10(2-6-11)14-13(18-15(19)20-14)9-3-7-12(17)8-4-9/h1-8H,(H,18,19)
InChIKeyWUCCDATVLJGMDW-UHFFFAOYSA-N
XLogP5.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.83
LogP ≤ 55.93
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-thiazole-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione (CID 21408471) is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione is Fc1ccc(-c2[nH]c(=S)sc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is WUCCDATVLJGMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNS2/c16-11-5-1-10(2-6-11)14-13(18-15(19)20-14)9-3-7-12(17)8-4-9/h1-8H,(H,18,19).
What are the key properties of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 321.83 g/mol, XLogP of 5.93, 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-thiazole-2-thione is sourced from PubChem (CID 21408471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).