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

C28H24BrN3O6S — CID 126064720

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

methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064720) has the molecular formula C28H24BrN3O6S and a molecular weight of 610.49 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126064720
• Molecular Formula: C28H24BrN3O6S
• Molecular Weight: 610.49 g/mol
• Exact Mass: 609.06
• IUPAC Name: methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C28H24BrN3O6S/c1-3-18-4-9-22(10-5-18)31-27(34)24(30(28(31)39)16-26(33)37-2)15-20-14-21(29)8-13-25(20)38-17-19-6-11-23(12-7-19)32(35)36/h4-15H,3,16-17H2,1-2H3/b24-15-
• InChIKey: NUMZCOIFWFZKON-IWIPYMOSSA-N
• XLogP: 5.65
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064720) is methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is NUMZCOIFWFZKON-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H24BrN3O6S/c1-3-18-4-9-22(10-5-18)31-27(34)24(30(28(31)39)16-26(33)37-2)15-20-14-21(29)8-13-25(20)38-17-19-6-11-23(12-7-19)32(35)36/h4-15H,3,16-17H2,1-2H3/b24-15-.

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

methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 610.49 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).