(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C28H27BrN2O4S — CID 126044239

About (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126044239) has the molecular formula C28H27BrN2O4S and a molecular weight of 567.51 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126044239
• Molecular Formula: C28H27BrN2O4S
• Molecular Weight: 567.51 g/mol
• Exact Mass: 566.09
• IUPAC Name: (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(OCC)c(OCc4ccccc4)cc3Br)N(C)C2=S)cc1
• InChI: InChI=1S/C28H27BrN2O4S/c1-4-33-22-13-11-21(12-14-22)31-27(32)24(30(3)28(31)36)15-20-16-25(34-5-2)26(17-23(20)29)35-18-19-9-7-6-8-10-19/h6-17H,4-5,18H2,1-3H3/b24-15-
• InChIKey: NVICSIJWFQBAIF-IWIPYMOSSA-N
• XLogP: 6.43
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126044239) is (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cc(OCC)c(OCc4ccccc4)cc3Br)N(C)C2=S)cc1.

What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is NVICSIJWFQBAIF-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H27BrN2O4S/c1-4-33-22-13-11-21(12-14-22)31-27(32)24(30(3)28(31)36)15-20-16-25(34-5-2)26(17-23(20)29)35-18-19-9-7-6-8-10-19/h6-17H,4-5,18H2,1-3H3/b24-15-.

What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 567.51 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126044239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).