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

C24H23F2N3O6S2 — CID 6371389

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

2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 6371389) has the molecular formula C24H23F2N3O6S2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
• PubChem CID: 6371389
• Molecular Formula: C24H23F2N3O6S2
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.10
• IUPAC Name: 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
• SMILES: COc1ccc(/C=C2/N=C(SCC(=O)NC3CCS(=O)(=O)C3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C24H23F2N3O6S2/c1-34-18-6-2-15(3-7-18)12-20-22(31)29(17-4-8-19(9-5-17)35-23(25)26)24(28-20)36-13-21(30)27-16-10-11-37(32,33)14-16/h2-9,12,16,23H,10-11,13-14H2,1H3,(H,27,30)/b20-12+
• InChIKey: VFEWDVZQWLBOKK-UDWIEESQSA-N
• XLogP: 3.08
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	3.08
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-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The IUPAC name of 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 6371389) is 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-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-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The canonical SMILES for 2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(/C=C2/N=C(SCC(=O)NC3CCS(=O)(=O)C3)N(c3ccc(OC(F)F)cc3)C2=O)cc1.

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

The InChIKey is VFEWDVZQWLBOKK-UDWIEESQSA-N. The full InChI is InChI=1S/C24H23F2N3O6S2/c1-34-18-6-2-15(3-7-18)12-20-22(31)29(17-4-8-19(9-5-17)35-23(25)26)24(28-20)36-13-21(30)27-16-10-11-37(32,33)14-16/h2-9,12,16,23H,10-11,13-14H2,1H3,(H,27,30)/b20-12+.

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

2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 551.59 g/mol, XLogP of 3.08, 8 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-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 6371389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).