2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C32H26N4O4S — CID 135512091

About 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 135512091) has the molecular formula C32H26N4O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 135512091
• Molecular Formula: C32H26N4O4S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1cc(C=C2N=C(c3ccccc3)N(c3nc4cc(Sc5ccccc5)ccc4[nH]3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C32H26N4O4S/c1-38-27-17-20(18-28(39-2)29(27)40-3)16-26-31(37)36(30(33-26)21-10-6-4-7-11-21)32-34-24-15-14-23(19-25(24)35-32)41-22-12-8-5-9-13-22/h4-19H,1-3H3,(H,34,35)
• InChIKey: JUSZXHXJDYIXKG-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 89.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 135512091) is 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(C=C2N=C(c3ccccc3)N(c3nc4cc(Sc5ccccc5)ccc4[nH]3)C2=O)cc(OC)c1OC.

What is the InChIKey of 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is JUSZXHXJDYIXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4S/c1-38-27-17-20(18-28(39-2)29(27)40-3)16-26-31(37)36(30(33-26)21-10-6-4-7-11-21)32-34-24-15-14-23(19-25(24)35-32)41-22-12-8-5-9-13-22/h4-19H,1-3H3,(H,34,35).

What are the key properties of 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 562.65 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 135512091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).