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

C27H20ClN3O4S — CID 5431174

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 5431174) has the molecular formula C27H20ClN3O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 5431174
• Molecular Formula: C27H20ClN3O4S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.09
• IUPAC Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N
• InChI: InChI=1S/C27H20ClN3O4S/c1-34-25(32)16-30-23(26(33)31(27(30)36)22-12-10-21(28)11-13-22)14-18-6-4-5-9-24(18)35-17-20-8-3-2-7-19(20)15-29/h2-14H,16-17H2,1H3/b23-14-
• InChIKey: PFHKXNPCTUXDLU-UCQKPKSFSA-N
• XLogP: 4.94
• TPSA: 82.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 5431174) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N.

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

The InChIKey is PFHKXNPCTUXDLU-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H20ClN3O4S/c1-34-25(32)16-30-23(26(33)31(27(30)36)22-12-10-21(28)11-13-22)14-18-6-4-5-9-24(18)35-17-20-8-3-2-7-19(20)15-29/h2-14H,16-17H2,1H3/b23-14-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 517.99 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 5431174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).