2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C22H16ClN3O3S2 — CID 18874073

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

2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 18874073) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 18874073
• Molecular Formula: C22H16ClN3O3S2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.03
• IUPAC Name: 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ncc(Cc2cccc(Cl)c2)s1
• InChI: InChI=1S/C22H16ClN3O3S2/c23-16-8-4-7-15(9-16)10-17-12-24-21(30-17)25-19(27)13-26-20(28)18(31-22(26)29)11-14-5-2-1-3-6-14/h1-9,11-12H,10,13H2,(H,24,25,27)/b18-11-
• InChIKey: LEEFOTGKQSZXMZ-WQRHYEAKSA-N
• XLogP: 5.06
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	5.06
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-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 18874073) is 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ncc(Cc2cccc(Cl)c2)s1.

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

The InChIKey is LEEFOTGKQSZXMZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c23-16-8-4-7-15(9-16)10-17-12-24-21(30-17)25-19(27)13-26-20(28)18(31-22(26)29)11-14-5-2-1-3-6-14/h1-9,11-12H,10,13H2,(H,24,25,27)/b18-11-.

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

2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.98 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18874073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).