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

C29H24N4O6S — CID 126079027

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

methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126079027) has the molecular formula C29H24N4O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126079027
• Molecular Formula: C29H24N4O6S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.14
• IUPAC Name: methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
• InChI: InChI=1S/C29H24N4O6S/c1-38-23-13-11-21(12-14-23)32-28(35)26(31(29(32)40)18-27(34)39-2)15-20-17-30(25-6-4-3-5-24(20)25)16-19-7-9-22(10-8-19)33(36)37/h3-15,17H,16,18H2,1-2H3/b26-15-
• InChIKey: RDZJHFKIPQOTOS-YSMPRRRNSA-N
• XLogP: 4.75
• TPSA: 107.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	4.75
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)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126079027) is methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.

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

The InChIKey is RDZJHFKIPQOTOS-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H24N4O6S/c1-38-23-13-11-21(12-14-23)32-28(35)26(31(29(32)40)18-27(34)39-2)15-20-17-30(25-6-4-3-5-24(20)25)16-19-7-9-22(10-8-19)33(36)37/h3-15,17H,16,18H2,1-2H3/b26-15-.

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

methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 556.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126079027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).