4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide

C25H19ClN2O3S — CID 18871367

About 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide

4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide (PubChem CID 18871367) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide
• PubChem CID: 18871367
• Molecular Formula: C25H19ClN2O3S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.08
• IUPAC Name: 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide
• SMILES: Cc1cccc(NC(=O)c2ccc(CN3C(=O)S/C(=C\c4ccccc4Cl)C3=O)cc2)c1
• InChI: InChI=1S/C25H19ClN2O3S/c1-16-5-4-7-20(13-16)27-23(29)18-11-9-17(10-12-18)15-28-24(30)22(32-25(28)31)14-19-6-2-3-8-21(19)26/h2-14H,15H2,1H3,(H,27,29)/b22-14-
• InChIKey: KJVBQNZTLXYUKK-HMAPJEAMSA-N
• XLogP: 6.14
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide?

The IUPAC name of 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide (CID 18871367) is 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide.

What is the SMILES notation for 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide?

The canonical SMILES for 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2ccc(CN3C(=O)S/C(=C\c4ccccc4Cl)C3=O)cc2)c1.

What is the InChIKey of 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide?

The InChIKey is KJVBQNZTLXYUKK-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c1-16-5-4-7-20(13-16)27-23(29)18-11-9-17(10-12-18)15-28-24(30)22(32-25(28)31)14-19-6-2-3-8-21(19)26/h2-14H,15H2,1H3,(H,27,29)/b22-14-.

What are the key properties of 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide?

4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide has a molecular weight of 462.96 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 18871367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).