methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C22H20Cl2N2O5S — CID 126068465

About methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126068465) has the molecular formula C22H20Cl2N2O5S and a molecular weight of 495.38 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126068465
• Molecular Formula: C22H20Cl2N2O5S
• Molecular Weight: 495.38 g/mol
• Exact Mass: 494.05
• IUPAC Name: methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Cl
• InChI: InChI=1S/C22H20Cl2N2O5S/c1-4-31-20-16(23)9-13(10-17(20)24)11-18-21(28)26(14-5-7-15(29-2)8-6-14)22(32)25(18)12-19(27)30-3/h5-11H,4,12H2,1-3H3/b18-11-
• InChIKey: NCGIMOGBQDVPEE-WQRHYEAKSA-N
• XLogP: 4.55
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	4.55
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)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126068465) is methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Cl.

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

The InChIKey is NCGIMOGBQDVPEE-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5S/c1-4-31-20-16(23)9-13(10-17(20)24)11-18-21(28)26(14-5-7-15(29-2)8-6-14)22(32)25(18)12-19(27)30-3/h5-11H,4,12H2,1-3H3/b18-11-.

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

methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 495.38 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126068465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).