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

C21H17ClN2O2S2 — CID 16631402

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

N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 16631402) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 16631402
• Molecular Formula: C21H17ClN2O2S2
• Molecular Weight: 428.97 g/mol
• Exact Mass: 428.04
• IUPAC Name: N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: CC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
• InChI: InChI=1S/C21H17ClN2O2S2/c1-14(19(25)23-17-12-10-16(22)11-13-17)24-20(26)18(28-21(24)27)9-5-8-15-6-3-2-4-7-15/h2-14H,1H3,(H,23,25)/b8-5+,18-9-
• InChIKey: VZSVONDXSVGLNO-WCTLISOUSA-N
• XLogP: 5.12
• 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	5.12
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-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 16631402) is N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S.

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

The InChIKey is VZSVONDXSVGLNO-WCTLISOUSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-14(19(25)23-17-12-10-16(22)11-13-17)24-20(26)18(28-21(24)27)9-5-8-15-6-3-2-4-7-15/h2-14H,1H3,(H,23,25)/b8-5+,18-9-.

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

N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 428.97 g/mol, XLogP of 5.12, 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-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 16631402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).