2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C24H20ClN3O3S2 — CID 46543523

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

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 46543523) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• PubChem CID: 46543523
• Molecular Formula: C24H20ClN3O3S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.06
• IUPAC Name: 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• SMILES: Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3csc(-c4ccccc4Cl)n3)C2=O)cc1
• InChI: InChI=1S/C24H20ClN3O3S2/c1-15-6-8-16(9-7-15)12-20-23(30)28(24(31)33-20)11-10-26-21(29)13-17-14-32-22(27-17)18-4-2-3-5-19(18)25/h2-9,12,14H,10-11,13H2,1H3,(H,26,29)/b20-12-
• InChIKey: TVTGKQMDQSSCKZ-NDENLUEZSA-N
• XLogP: 5.17
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 46543523) is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

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

The canonical SMILES for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3csc(-c4ccccc4Cl)n3)C2=O)cc1.

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

The InChIKey is TVTGKQMDQSSCKZ-NDENLUEZSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-15-6-8-16(9-7-15)12-20-23(30)28(24(31)33-20)11-10-26-21(29)13-17-14-32-22(27-17)18-4-2-3-5-19(18)25/h2-9,12,14H,10-11,13H2,1H3,(H,26,29)/b20-12-.

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

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 498.03 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 46543523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).