N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C20H14Cl2N2O2S2 — CID 6531517

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

N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6531517) has the molecular formula C20H14Cl2N2O2S2 and a molecular weight of 449.38 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 6531517
• Molecular Formula: C20H14Cl2N2O2S2
• Molecular Weight: 449.38 g/mol
• Exact Mass: 447.99
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H14Cl2N2O2S2/c21-14-9-10-16(15(22)11-14)23-18(25)12-24-19(26)17(28-20(24)27)8-4-7-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,25)/b7-4+,17-8-
• InChIKey: VCEVHJOILPPECL-GUSDSWBTSA-N
• XLogP: 5.39
• 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	449.38
LogP ≤ 5	5.39
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-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6531517) is N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is VCEVHJOILPPECL-GUSDSWBTSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S2/c21-14-9-10-16(15(22)11-14)23-18(25)12-24-19(26)17(28-20(24)27)8-4-7-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,25)/b7-4+,17-8-.

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

N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 449.38 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6531517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).