(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C27H23Cl5N2O5S — CID 19288154

About (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288154) has the molecular formula C27H23Cl5N2O5S and a molecular weight of 664.82 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288154
• Molecular Formula: C27H23Cl5N2O5S
• Molecular Weight: 664.82 g/mol
• Exact Mass: 661.98
• IUPAC Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)NC2=S)cc1OCC
• InChI: InChI=1S/C27H23Cl5N2O5S/c1-3-36-18-8-5-14(11-19(18)37-4-2)9-10-34-26(35)17(33-27(34)40)12-15-6-7-16(39-15)13-38-25-23(31)21(29)20(28)22(30)24(25)32/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,33,40)/b17-12+
• InChIKey: LUGCQMPBWDJVLV-SFQUDFHCSA-N
• XLogP: 8.22
• TPSA: 73.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	8.22
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': 'halogenated_ring_2', '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-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288154) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)NC2=S)cc1OCC.

What is the InChIKey of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is LUGCQMPBWDJVLV-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H23Cl5N2O5S/c1-3-36-18-8-5-14(11-19(18)37-4-2)9-10-34-26(35)17(33-27(34)40)12-15-6-7-16(39-15)13-38-25-23(31)21(29)20(28)22(30)24(25)32/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,33,40)/b17-12+.

What are the key properties of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 664.82 g/mol, XLogP of 8.22, 11 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-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).