N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C21H19ClN2O2S2 — CID 1343996

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

N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1343996) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 1343996
• Molecular Formula: C21H19ClN2O2S2
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.06
• IUPAC Name: N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3Cl)C2=O)cc1
• InChI: InChI=1S/C21H19ClN2O2S2/c1-14-8-10-15(11-9-14)13-18-20(26)24(21(27)28-18)12-4-7-19(25)23-17-6-3-2-5-16(17)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,25)/b18-13+
• InChIKey: QJIVTILTQDXALV-QGOAFFKASA-N
• XLogP: 5.27
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	5.27
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-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 1343996) is N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3Cl)C2=O)cc1.

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

The InChIKey is QJIVTILTQDXALV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-14-8-10-15(11-9-14)13-18-20(26)24(21(27)28-18)12-4-7-19(25)23-17-6-3-2-5-16(17)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,25)/b18-13+.

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

N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 430.98 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1343996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).