(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one

C27H25Br3N2O5S — CID 19288190

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

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one (PubChem CID 19288190) has the molecular formula C27H25Br3N2O5S and a molecular weight of 729.28 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
• PubChem CID: 19288190
• Molecular Formula: C27H25Br3N2O5S
• Molecular Weight: 729.28 g/mol
• Exact Mass: 725.90
• IUPAC Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
• SMILES: CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(COc4c(Br)cc(Br)cc4Br)o3)NC2=S)cc1OCC
• InChI: InChI=1S/C27H25Br3N2O5S/c1-3-34-23-8-5-16(11-24(23)35-4-2)9-10-32-26(33)22(31-27(32)38)14-18-6-7-19(37-18)15-36-25-20(29)12-17(28)13-21(25)30/h5-8,11-14H,3-4,9-10,15H2,1-2H3,(H,31,38)/b22-14+
• InChIKey: YDDGLOSGKFGJAV-HYARGMPZSA-N
• XLogP: 7.24
• TPSA: 73.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.28
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one (CID 19288190) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one.

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

The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(COc4c(Br)cc(Br)cc4Br)o3)NC2=S)cc1OCC.

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

The InChIKey is YDDGLOSGKFGJAV-HYARGMPZSA-N. The full InChI is InChI=1S/C27H25Br3N2O5S/c1-3-34-23-8-5-16(11-24(23)35-4-2)9-10-32-26(33)22(31-27(32)38)14-18-6-7-19(37-18)15-36-25-20(29)12-17(28)13-21(25)30/h5-8,11-14H,3-4,9-10,15H2,1-2H3,(H,31,38)/b22-14+.

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

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one has a molecular weight of 729.28 g/mol, XLogP of 7.24, 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]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 19288190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).