methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C29H27BrN2O4S — CID 126072607

About methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126072607) has the molecular formula C29H27BrN2O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126072607
• Molecular Formula: C29H27BrN2O4S
• Molecular Weight: 579.52 g/mol
• Exact Mass: 578.09
• IUPAC Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(Br)c3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C29H27BrN2O4S/c1-4-20-9-12-23(13-10-20)32-28(34)25(31(29(32)37)17-27(33)35-3)16-22-11-14-26(24(30)15-22)36-18-21-7-5-19(2)6-8-21/h5-16H,4,17-18H2,1-3H3/b25-16-
• InChIKey: HPABEXRVTUZUAQ-XYGWBWBKSA-N
• XLogP: 6.05
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	6.05
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 methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126072607) is methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(Br)c3)N(CC(=O)OC)C2=S)cc1.

What is the InChIKey of methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is HPABEXRVTUZUAQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H27BrN2O4S/c1-4-20-9-12-23(13-10-20)32-28(34)25(31(29(32)37)17-27(33)35-3)16-22-11-14-26(24(30)15-22)36-18-21-7-5-19(2)6-8-21/h5-16H,4,17-18H2,1-3H3/b25-16-.

What are the key properties of methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 579.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126072607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).