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

C22H19ClN2O2S2 — CID 1397233

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

N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1397233) has the molecular formula C22H19ClN2O2S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 1397233
• Molecular Formula: C22H19ClN2O2S2
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.06
• IUPAC Name: N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(Cl)c1
• InChI: InChI=1S/C22H19ClN2O2S2/c23-17-10-5-11-18(15-17)24-20(26)13-6-14-25-21(27)19(29-22(25)28)12-4-9-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,24,26)/b9-4+,19-12-
• InChIKey: OPTZOWRHQAFATR-LWZSUBOQSA-N
• XLogP: 5.52
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	5.52
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-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 1397233) is N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(Cl)c1.

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

The InChIKey is OPTZOWRHQAFATR-LWZSUBOQSA-N. The full InChI is InChI=1S/C22H19ClN2O2S2/c23-17-10-5-11-18(15-17)24-20(26)13-6-14-25-21(27)19(29-22(25)28)12-4-9-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,24,26)/b9-4+,19-12-.

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

N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 442.99 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1397233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).