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

C21H17ClN2O2S2 — CID 4760431

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

N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4760431) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 4760431
• Molecular Formula: C21H17ClN2O2S2
• Molecular Weight: 428.97 g/mol
• Exact Mass: 428.04
• IUPAC Name: N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C21H17ClN2O2S2/c1-14(11-15-5-3-2-4-6-15)12-18-20(26)24(21(27)28-18)13-19(25)23-17-9-7-16(22)8-10-17/h2-12H,13H2,1H3,(H,23,25)
• InChIKey: CVBJVKYPWGQPCA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 4760431) is N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccc(Cl)cc2)C1=O.

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

The InChIKey is CVBJVKYPWGQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-14(11-15-5-3-2-4-6-15)12-18-20(26)24(21(27)28-18)13-19(25)23-17-9-7-16(22)8-10-17/h2-12H,13H2,1H3,(H,23,25).

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

N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 428.97 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4760431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).