methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C22H21ClN2O5S — CID 126065419

About methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126065419) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126065419
• Molecular Formula: C22H21ClN2O5S
• Molecular Weight: 460.94 g/mol
• Exact Mass: 460.09
• IUPAC Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OC)c(C)c1OC
• InChI: InChI=1S/C22H21ClN2O5S/c1-13-18(28-2)10-5-14(20(13)30-4)11-17-21(27)25(16-8-6-15(23)7-9-16)22(31)24(17)12-19(26)29-3/h5-11H,12H2,1-4H3/b17-11-
• InChIKey: ODXITWGWAZSHBX-BOPFTXTBSA-N
• XLogP: 3.81
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.94
LogP ≤ 5	3.81
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-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126065419) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OC)c(C)c1OC.

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

The InChIKey is ODXITWGWAZSHBX-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-13-18(28-2)10-5-14(20(13)30-4)11-17-21(27)25(16-8-6-15(23)7-9-16)22(31)24(17)12-19(26)29-3/h5-11H,12H2,1-4H3/b17-11-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 460.94 g/mol, XLogP of 3.81, 6 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-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126065419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).