methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C20H16ClIN2O5S — CID 126068016

About methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126068016) has the molecular formula C20H16ClIN2O5S and a molecular weight of 558.78 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126068016
• Molecular Formula: C20H16ClIN2O5S
• Molecular Weight: 558.78 g/mol
• Exact Mass: 557.95
• IUPAC Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(O)c(OC)c1
• InChI: InChI=1S/C20H16ClIN2O5S/c1-28-16-9-11(7-14(22)18(16)26)8-15-19(27)24(13-5-3-12(21)4-6-13)20(30)23(15)10-17(25)29-2/h3-9,26H,10H2,1-2H3/b15-8-
• InChIKey: YTOOOZRAXUSYJK-NVNXTCNLSA-N
• XLogP: 3.81
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126068016) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(O)c(OC)c1.

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

The InChIKey is YTOOOZRAXUSYJK-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16ClIN2O5S/c1-28-16-9-11(7-14(22)18(16)26)8-15-19(27)24(13-5-3-12(21)4-6-13)20(30)23(15)10-17(25)29-2/h3-9,26H,10H2,1-2H3/b15-8-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 558.78 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126068016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).