4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine

C21H18ClFN4S — CID 23879773

IUPAC4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
SMILESFc1ccc(/N=c2\scc(-c3cccc(Cl)c3)n2CCCn2ccnc2)cc1
InChIInChI=1S/C21H18ClFN4S/c22-17-4-1-3-16(13-17)20-14-28-21(25-19-7-5-18(23)6-8-19)27(20)11-2-10-26-12-9-24-15-26/h1,3-9,12-15H,2,10-11H2/b25-21-
InChIKeyJWTKXLFHRRCKTA-DAFNUICNSA-N
MW412.92 g/mol
LogP5.53
Rot. Bonds6

About 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine

4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 23879773) has the molecular formula C21H18ClFN4S and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
PubChem CID23879773
Molecular FormulaC21H18ClFN4S
Molecular Weight412.92 g/mol
Exact Mass412.09
IUPAC Name4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
SMILESFc1ccc(/N=c2\scc(-c3cccc(Cl)c3)n2CCCn2ccnc2)cc1
InChIInChI=1S/C21H18ClFN4S/c22-17-4-1-3-16(13-17)20-14-28-21(25-19-7-5-18(23)6-8-19)27(20)11-2-10-26-12-9-24-15-26/h1,3-9,12-15H,2,10-11H2/b25-21-
InChIKeyJWTKXLFHRRCKTA-DAFNUICNSA-N
XLogP5.53
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine (CID 23879773) is 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3cccc(Cl)c3)n2CCCn2ccnc2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
The InChIKey is JWTKXLFHRRCKTA-DAFNUICNSA-N. The full InChI is InChI=1S/C21H18ClFN4S/c22-17-4-1-3-16(13-17)20-14-28-21(25-19-7-5-18(23)6-8-19)27(20)11-2-10-26-12-9-24-15-26/h1,3-9,12-15H,2,10-11H2/b25-21-.
What are the key properties of 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 412.92 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23879773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).