2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C30H26F3N3O5S — CID 19581685

About 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 19581685) has the molecular formula C30H26F3N3O5S and a molecular weight of 597.62 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19581685
• Molecular Formula: C30H26F3N3O5S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.15
• IUPAC Name: 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)N(c2ccc(OC)cc2)C1=S
• InChI: InChI=1S/C30H26F3N3O5S/c1-4-14-35-28(38)24(36(29(35)42)22-9-11-23(39-2)12-10-22)15-19-8-13-25(26(16-19)40-3)41-18-27(37)34-21-7-5-6-20(17-21)30(31,32)33/h4-13,15-17H,1,14,18H2,2-3H3,(H,34,37)/b24-15+
• InChIKey: SJLUTHNSITZFGW-BUVRLJJBSA-N
• XLogP: 5.90
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 19581685) is 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)N(c2ccc(OC)cc2)C1=S.

What is the InChIKey of 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is SJLUTHNSITZFGW-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H26F3N3O5S/c1-4-14-35-28(38)24(36(29(35)42)22-9-11-23(39-2)12-10-22)15-19-8-13-25(26(16-19)40-3)41-18-27(37)34-21-7-5-6-20(17-21)30(31,32)33/h4-13,15-17H,1,14,18H2,2-3H3,(H,34,37)/b24-15+.

What are the key properties of 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 597.62 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19581685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).