N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide

C30H31N3O7S — CID 21232611

About N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide

N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide (PubChem CID 21232611) has the molecular formula C30H31N3O7S and a molecular weight of 577.66 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
• PubChem CID: 21232611
• Molecular Formula: C30H31N3O7S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.19
• IUPAC Name: N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
• SMILES: COc1cc(NC(=O)C(C)SC2=N/C(=C/c3cc(OC)c(OC)cc3OC)C(=O)N2c2ccccc2)cc(OC)c1
• InChI: InChI=1S/C30H31N3O7S/c1-18(28(34)31-20-14-22(36-2)16-23(15-20)37-3)41-30-32-24(29(35)33(30)21-10-8-7-9-11-21)12-19-13-26(39-5)27(40-6)17-25(19)38-4/h7-18H,1-6H3,(H,31,34)/b24-12+
• InChIKey: PHJKZFVTUYRTIZ-WYMPLXKRSA-N
• XLogP: 5.23
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?

The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide (CID 21232611) is N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide is COc1cc(NC(=O)C(C)SC2=N/C(=C/c3cc(OC)c(OC)cc3OC)C(=O)N2c2ccccc2)cc(OC)c1.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?

The InChIKey is PHJKZFVTUYRTIZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C30H31N3O7S/c1-18(28(34)31-20-14-22(36-2)16-23(15-20)37-3)41-30-32-24(29(35)33(30)21-10-8-7-9-11-21)12-19-13-26(39-5)27(40-6)17-25(19)38-4/h7-18H,1-6H3,(H,31,34)/b24-12+.

What are the key properties of N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?

N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide has a molecular weight of 577.66 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 21232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).