N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C24H22FN3O3S2 — CID 3650518

About N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 3650518) has the molecular formula C24H22FN3O3S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 3650518
• Molecular Formula: C24H22FN3O3S2
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.11
• IUPAC Name: N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccco2)cc1)N1CCCC1
• InChI: InChI=1S/C24H22FN3O3S2/c25-19-7-9-20(10-8-19)26-24-28(16-21-4-3-15-31-21)23(17-32-24)18-5-11-22(12-6-18)33(29,30)27-13-1-2-14-27/h3-12,15,17H,1-2,13-14,16H2/b26-24-
• InChIKey: GWQJIBMCUMFHDQ-LCUIJRPUSA-N
• XLogP: 5.01
• TPSA: 67.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 3650518) is N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccco2)cc1)N1CCCC1.

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

The InChIKey is GWQJIBMCUMFHDQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H22FN3O3S2/c25-19-7-9-20(10-8-19)26-24-28(16-21-4-3-15-31-21)23(17-32-24)18-5-11-22(12-6-18)33(29,30)27-13-1-2-14-27/h3-12,15,17H,1-2,13-14,16H2/b26-24-.

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

N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 483.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3650518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).