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

C27H21ClIN3O7S — CID 126067069

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126067069) has the molecular formula C27H21ClIN3O7S and a molecular weight of 693.90 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126067069
• Molecular Formula: C27H21ClIN3O7S
• Molecular Weight: 693.90 g/mol
• Exact Mass: 692.98
• IUPAC Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1
• InChI: InChI=1S/C27H21ClIN3O7S/c1-37-23-13-17(11-21(29)25(23)39-15-16-3-7-20(8-4-16)32(35)36)12-22-26(34)31(19-9-5-18(28)6-10-19)27(40)30(22)14-24(33)38-2/h3-13H,14-15H2,1-2H3/b22-12-
• InChIKey: SRCSHPBYWVPRMO-UUYOSTAYSA-N
• XLogP: 5.59
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126067069) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1.

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

The InChIKey is SRCSHPBYWVPRMO-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H21ClIN3O7S/c1-37-23-13-17(11-21(29)25(23)39-15-16-3-7-20(8-4-16)32(35)36)12-22-26(34)31(19-9-5-18(28)6-10-19)27(40)30(22)14-24(33)38-2/h3-13H,14-15H2,1-2H3/b22-12-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 693.90 g/mol, XLogP of 5.59, 9 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-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126067069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).