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

C28H24Cl2N2O4S — CID 126066099

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

methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126066099) has the molecular formula C28H24Cl2N2O4S and a molecular weight of 555.48 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126066099
• Molecular Formula: C28H24Cl2N2O4S
• Molecular Weight: 555.48 g/mol
• Exact Mass: 554.08
• IUPAC Name: methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C28H24Cl2N2O4S/c1-3-18-4-10-22(11-5-18)32-27(34)25(31(28(32)37)16-26(33)35-2)14-19-6-12-23(13-7-19)36-17-20-8-9-21(29)15-24(20)30/h4-15H,3,16-17H2,1-2H3/b25-14-
• InChIKey: NNLXXKSUQJTXTJ-QFEZKATASA-N
• XLogP: 6.28
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	6.28
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)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126066099) is methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is NNLXXKSUQJTXTJ-QFEZKATASA-N. The full InChI is InChI=1S/C28H24Cl2N2O4S/c1-3-18-4-10-22(11-5-18)32-27(34)25(31(28(32)37)16-26(33)35-2)14-19-6-12-23(13-7-19)36-17-20-8-9-21(29)15-24(20)30/h4-15H,3,16-17H2,1-2H3/b25-14-.

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

methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 555.48 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).