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

C27H26FN3O2S2 — CID 4228657

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

N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 4228657) has the molecular formula C27H26FN3O2S2 and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 4228657
• Molecular Formula: C27H26FN3O2S2
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccccc2)cc1)N1CCCC1
• InChI: InChI=1S/C27H26FN3O2S2/c28-23-10-12-24(13-11-23)29-27-31(19-16-21-6-2-1-3-7-21)26(20-34-27)22-8-14-25(15-9-22)35(32,33)30-17-4-5-18-30/h1-3,6-15,20H,4-5,16-19H2/b29-27-
• InChIKey: ZMOPGHYXTZDAEM-OHYPFYFLSA-N
• XLogP: 5.62
• TPSA: 54.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 4228657) is N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccccc2)cc1)N1CCCC1.

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

The InChIKey is ZMOPGHYXTZDAEM-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H26FN3O2S2/c28-23-10-12-24(13-11-23)29-27-31(19-16-21-6-2-1-3-7-21)26(20-34-27)22-8-14-25(15-9-22)35(32,33)30-17-4-5-18-30/h1-3,6-15,20H,4-5,16-19H2/b29-27-.

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

N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 507.66 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4228657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).