2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C28H24F3N3O6S — CID 91969809

About 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91969809) has the molecular formula C28H24F3N3O6S and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 91969809
• Molecular Formula: C28H24F3N3O6S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.13
• IUPAC Name: 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: COc1cc(C=C2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N(c3ccccc3)C2=O)c(OC)c(OC)c1
• InChI: InChI=1S/C28H24F3N3O6S/c1-37-21-13-17(25(39-3)23(15-21)38-2)14-22-26(36)34(19-7-5-4-6-8-19)27(33-22)41-16-24(35)32-18-9-11-20(12-10-18)40-28(29,30)31/h4-15H,16H2,1-3H3,(H,32,35)
• InChIKey: OHNAFBCOCZQXJM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 91969809) is 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

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

The canonical SMILES for 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is COc1cc(C=C2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N(c3ccccc3)C2=O)c(OC)c(OC)c1.

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

The InChIKey is OHNAFBCOCZQXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6S/c1-37-21-13-17(25(39-3)23(15-21)38-2)14-22-26(36)34(19-7-5-4-6-8-19)27(33-22)41-16-24(35)32-18-9-11-20(12-10-18)40-28(29,30)31/h4-15H,16H2,1-3H3,(H,32,35).

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

2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 587.58 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91969809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).