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

C18H15ClN2O3S2 — CID 126067738

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126067738) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126067738
• Molecular Formula: C18H15ClN2O3S2
• Molecular Weight: 406.92 g/mol
• Exact Mass: 406.02
• IUPAC Name: methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(C)s1
• InChI: InChI=1S/C18H15ClN2O3S2/c1-11-3-8-14(26-11)9-15-17(23)21(13-6-4-12(19)5-7-13)18(25)20(15)10-16(22)24-2/h3-9H,10H2,1-2H3/b15-9-
• InChIKey: DGYXJPZEWYUCIH-DHDCSXOGSA-N
• XLogP: 3.86
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.92
LogP ≤ 5	3.86
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-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126067738) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(C)s1.

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

The InChIKey is DGYXJPZEWYUCIH-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c1-11-3-8-14(26-11)9-15-17(23)21(13-6-4-12(19)5-7-13)18(25)20(15)10-16(22)24-2/h3-9H,10H2,1-2H3/b15-9-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 406.92 g/mol, XLogP of 3.86, 4 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-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126067738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).