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

C29H26BrN3O7S — CID 126067931

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

methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126067931) has the molecular formula C29H26BrN3O7S and a molecular weight of 640.51 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126067931
• Molecular Formula: C29H26BrN3O7S
• Molecular Weight: 640.51 g/mol
• Exact Mass: 639.07
• IUPAC Name: methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C29H26BrN3O7S/c1-4-18-8-10-21(11-9-18)32-28(35)24(31(29(32)41)16-26(34)39-3)14-20-13-23(30)27(25(15-20)38-2)40-17-19-6-5-7-22(12-19)33(36)37/h5-15H,4,16-17H2,1-3H3/b24-14-
• InChIKey: FHSWYCGGQGYORE-OYKKKHCWSA-N
• XLogP: 5.65
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126067931) is methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)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-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is FHSWYCGGQGYORE-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H26BrN3O7S/c1-4-18-8-10-21(11-9-18)32-28(35)24(31(29(32)41)16-26(34)39-3)14-20-13-23(30)27(25(15-20)38-2)40-17-19-6-5-7-22(12-19)33(36)37/h5-15H,4,16-17H2,1-3H3/b24-14-.

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

methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 640.51 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126067931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).