N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide

C26H28N2O6S3 — CID 19244320

About N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide (PubChem CID 19244320) has the molecular formula C26H28N2O6S3 and a molecular weight of 560.72 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
• PubChem CID: 19244320
• Molecular Formula: C26H28N2O6S3
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.11
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CC(=O)N(Cc3ccc(C4CC4C)o3)C3CCS(=O)(=O)C3)C2=O)cc1
• InChI: InChI=1S/C26H28N2O6S3/c1-16-11-21(16)22-8-7-20(34-22)13-27(18-9-10-37(31,32)15-18)24(29)14-28-25(30)23(36-26(28)35)12-17-3-5-19(33-2)6-4-17/h3-8,12,16,18,21H,9-11,13-15H2,1-2H3/b23-12-
• InChIKey: XLSWCVWJTJYQBF-FMCGGJTJSA-N
• XLogP: 3.83
• TPSA: 97.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide (CID 19244320) is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide is COc1ccc(/C=C2\SC(=S)N(CC(=O)N(Cc3ccc(C4CC4C)o3)C3CCS(=O)(=O)C3)C2=O)cc1.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide?

The InChIKey is XLSWCVWJTJYQBF-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H28N2O6S3/c1-16-11-21(16)22-8-7-20(34-22)13-27(18-9-10-37(31,32)15-18)24(29)14-28-25(30)23(36-26(28)35)12-17-3-5-19(33-2)6-4-17/h3-8,12,16,18,21H,9-11,13-15H2,1-2H3/b23-12-.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide?

N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide has a molecular weight of 560.72 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide is sourced from PubChem (CID 19244320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).