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

C22H16ClN3O2S3 — CID 1360660

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

2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 1360660) has the molecular formula C22H16ClN3O2S3 and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1360660
• Molecular Formula: C22H16ClN3O2S3
• Molecular Weight: 486.04 g/mol
• Exact Mass: 485.01
• IUPAC Name: 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1
• InChI: InChI=1S/C22H16ClN3O2S3/c23-17-9-5-4-8-15(17)11-16-12-24-21(30-16)25-19(27)13-26-20(28)18(31-22(26)29)10-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,24,25,27)
• InChIKey: WIQBFZMOIPQOTE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 62.30 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	486.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 1360660) is 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is O=C(CN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1.

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

The InChIKey is WIQBFZMOIPQOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S3/c23-17-9-5-4-8-15(17)11-16-12-24-21(30-16)25-19(27)13-26-20(28)18(31-22(26)29)10-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,24,25,27).

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

2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 486.04 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1360660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).