N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C23H20ClFN2O4S — CID 23857350

About N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23857350) has the molecular formula C23H20ClFN2O4S and a molecular weight of 474.94 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23857350
• Molecular Formula: C23H20ClFN2O4S
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.08
• IUPAC Name: N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1cc(-c2cs/c(=N\c3ccc(Cl)c(F)c3)n2Cc2ccco2)cc(OC)c1OC
• InChI: InChI=1S/C23H20ClFN2O4S/c1-28-20-9-14(10-21(29-2)22(20)30-3)19-13-32-23(27(19)12-16-5-4-8-31-16)26-15-6-7-17(24)18(25)11-15/h4-11,13H,12H2,1-3H3/b26-23-
• InChIKey: KYYXPCMFKSTLJM-RWEWTDSWSA-N
• XLogP: 5.91
• TPSA: 58.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.94
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23857350) is N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(Cl)c(F)c3)n2Cc2ccco2)cc(OC)c1OC.

What is the InChIKey of N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is KYYXPCMFKSTLJM-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H20ClFN2O4S/c1-28-20-9-14(10-21(29-2)22(20)30-3)19-13-32-23(27(19)12-16-5-4-8-31-16)26-15-6-7-17(24)18(25)11-15/h4-11,13H,12H2,1-3H3/b26-23-.

What are the key properties of N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 474.94 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23857350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).