2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C21H19F2N3O6S2 — CID 6216230

About 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 6216230) has the molecular formula C21H19F2N3O6S2 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
• PubChem CID: 6216230
• Molecular Formula: C21H19F2N3O6S2
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.07
• IUPAC Name: 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
• SMILES: O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H19F2N3O6S2/c22-20(23)32-15-5-3-14(4-6-15)26-19(28)17(10-16-2-1-8-31-16)25-21(26)33-11-18(27)24-13-7-9-34(29,30)12-13/h1-6,8,10,13,20H,7,9,11-12H2,(H,24,27)/b17-10+
• InChIKey: AECLNBOONHPSJE-LICLKQGHSA-N
• XLogP: 2.66
• TPSA: 118.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	2.66
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-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The IUPAC name of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 6216230) is 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

What is the SMILES notation for 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The canonical SMILES for 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1.

What is the InChIKey of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The InChIKey is AECLNBOONHPSJE-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19F2N3O6S2/c22-20(23)32-15-5-3-14(4-6-15)26-19(28)17(10-16-2-1-8-31-16)25-21(26)33-11-18(27)24-13-7-9-34(29,30)12-13/h1-6,8,10,13,20H,7,9,11-12H2,(H,24,27)/b17-10+.

What are the key properties of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 511.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 6216230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).