2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C26H18F3N3O5S — CID 87048159

About 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 87048159) has the molecular formula C26H18F3N3O5S and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 87048159
• Molecular Formula: C26H18F3N3O5S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.09
• IUPAC Name: 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H18F3N3O5S/c27-26(28,29)37-19-9-7-17(8-10-19)30-23(33)14-38-25-31-20(24(34)32(25)18-4-2-1-3-5-18)12-16-6-11-21-22(13-16)36-15-35-21/h1-13H,14-15H2,(H,30,33)/b20-12+
• InChIKey: JYDOEKPZTRKTNI-UDWIEESQSA-N
• XLogP: 5.43
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 87048159) is 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is JYDOEKPZTRKTNI-UDWIEESQSA-N. The full InChI is InChI=1S/C26H18F3N3O5S/c27-26(28,29)37-19-9-7-17(8-10-19)30-23(33)14-38-25-31-20(24(34)32(25)18-4-2-1-3-5-18)12-16-6-11-21-22(13-16)36-15-35-21/h1-13H,14-15H2,(H,30,33)/b20-12+.

What are the key properties of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 541.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 87048159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).