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

C27H22BrN3O7S — CID 126064069

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

methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064069) has the molecular formula C27H22BrN3O7S and a molecular weight of 612.46 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126064069
• Molecular Formula: C27H22BrN3O7S
• Molecular Weight: 612.46 g/mol
• Exact Mass: 611.04
• IUPAC Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
• InChI: InChI=1S/C27H22BrN3O7S/c1-36-21-9-7-19(8-10-21)30-26(33)23(29(27(30)39)15-25(32)37-2)14-17-6-11-24(22(28)13-17)38-16-18-4-3-5-20(12-18)31(34)35/h3-14H,15-16H2,1-2H3/b23-14-
• InChIKey: HTCXRPNZGOGFOE-UCQKPKSFSA-N
• XLogP: 5.09
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	5.09
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-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064069) is methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.

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

The InChIKey is HTCXRPNZGOGFOE-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H22BrN3O7S/c1-36-21-9-7-19(8-10-21)30-26(33)23(29(27(30)39)15-25(32)37-2)14-17-6-11-24(22(28)13-17)38-16-18-4-3-5-20(12-18)31(34)35/h3-14H,15-16H2,1-2H3/b23-14-.

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

methyl 2-[(5Z)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 612.46 g/mol, XLogP of 5.09, 9 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-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).