2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide

C24H18F2N4O7S — CID 91636006

About 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide

2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 91636006) has the molecular formula C24H18F2N4O7S and a molecular weight of 544.49 g/mol. Its IUPAC name is 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 91636006
• Molecular Formula: C24H18F2N4O7S
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.09
• IUPAC Name: 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C24H18F2N4O7S/c1-35-20-11-15(30(33)34)6-9-18(20)27-21(31)13-38-24-28-19(12-17-3-2-10-36-17)22(32)29(24)14-4-7-16(8-5-14)37-23(25)26/h2-12,23H,13H2,1H3,(H,27,31)/b19-12+
• InChIKey: MVRMWKFCNJIBBN-XDHOZWIPSA-N
• XLogP: 4.91
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide (CID 91636006) is 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1.

What is the InChIKey of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

The InChIKey is MVRMWKFCNJIBBN-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H18F2N4O7S/c1-35-20-11-15(30(33)34)6-9-18(20)27-21(31)13-38-24-28-19(12-17-3-2-10-36-17)22(32)29(24)14-4-7-16(8-5-14)37-23(25)26/h2-12,23H,13H2,1H3,(H,27,31)/b19-12+.

What are the key properties of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 544.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 91636006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).