(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C30H29Cl3N2O5S — CID 19288258

About (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288258) has the molecular formula C30H29Cl3N2O5S and a molecular weight of 636.00 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288258
• Molecular Formula: C30H29Cl3N2O5S
• Molecular Weight: 636.00 g/mol
• Exact Mass: 634.09
• IUPAC Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(COc4cc(Cl)c(Cl)cc4Cl)c3)NC2=S)cc1OCC
• InChI: InChI=1S/C30H29Cl3N2O5S/c1-4-38-26-9-6-18(14-28(26)39-5-2)10-11-35-29(36)24(34-30(35)41)13-19-7-8-25(37-3)20(12-19)17-40-27-16-22(32)21(31)15-23(27)33/h6-9,12-16H,4-5,10-11,17H2,1-3H3,(H,34,41)/b24-13+
• InChIKey: FFBFKVFGFXGGMY-ZMOGYAJESA-N
• XLogP: 7.33
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.00
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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 (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288258) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(COc4cc(Cl)c(Cl)cc4Cl)c3)NC2=S)cc1OCC.

What is the InChIKey of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is FFBFKVFGFXGGMY-ZMOGYAJESA-N. The full InChI is InChI=1S/C30H29Cl3N2O5S/c1-4-38-26-9-6-18(14-28(26)39-5-2)10-11-35-29(36)24(34-30(35)41)13-19-7-8-25(37-3)20(12-19)17-40-27-16-22(32)21(31)15-23(27)33/h6-9,12-16H,4-5,10-11,17H2,1-3H3,(H,34,41)/b24-13+.

What are the key properties of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 636.00 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).