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

C26H20Cl2N2O4S — CID 126058620

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126058620) has the molecular formula C26H20Cl2N2O4S and a molecular weight of 527.43 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126058620
• Molecular Formula: C26H20Cl2N2O4S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.05
• IUPAC Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H20Cl2N2O4S/c1-33-24(31)15-29-22(25(32)30(26(29)35)20-12-10-19(27)11-13-20)14-17-6-3-5-9-23(17)34-16-18-7-2-4-8-21(18)28/h2-14H,15-16H2,1H3/b22-14-
• InChIKey: GUNIJKXODJMULQ-HMAPJEAMSA-N
• XLogP: 5.72
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126058620) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)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-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl.

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

The InChIKey is GUNIJKXODJMULQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S/c1-33-24(31)15-29-22(25(32)30(26(29)35)20-12-10-19(27)11-13-20)14-17-6-3-5-9-23(17)34-16-18-7-2-4-8-21(18)28/h2-14H,15-16H2,1H3/b22-14-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 527.43 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126058620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).