3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

C23H20N4O6S3 — CID 15944732

About 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 15944732) has the molecular formula C23H20N4O6S3 and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 15944732
• Molecular Formula: C23H20N4O6S3
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.05
• IUPAC Name: 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
• SMILES: COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
• InChI: InChI=1S/C23H20N4O6S3/c1-33-18-5-3-2-4-15(18)14-19-21(29)27(23(30)35-19)12-10-20(28)25-16-6-8-17(9-7-16)36(31,32)26-22-24-11-13-34-22/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)(H,25,28)/b19-14+
• InChIKey: HAVSERRXNUTQFW-XMHGGMMESA-N
• XLogP: 4.02
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?

The IUPAC name of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 15944732) is 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?

The canonical SMILES for 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.

What is the InChIKey of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?

The InChIKey is HAVSERRXNUTQFW-XMHGGMMESA-N. The full InChI is InChI=1S/C23H20N4O6S3/c1-33-18-5-3-2-4-15(18)14-19-21(29)27(23(30)35-19)12-10-20(28)25-16-6-8-17(9-7-16)36(31,32)26-22-24-11-13-34-22/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)(H,25,28)/b19-14+.

What are the key properties of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?

3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 544.64 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 15944732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).