N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C24H23ClN2O3S2 — CID 6204010

About N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 6204010) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 6204010
• Molecular Formula: C24H23ClN2O3S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.08
• IUPAC Name: N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: CC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1
• InChI: InChI=1S/C24H23ClN2O3S2/c1-16(28)18-8-12-20(13-9-18)26-22(29)5-3-2-4-14-27-23(30)21(32-24(27)31)15-17-6-10-19(25)11-7-17/h6-13,15H,2-5,14H2,1H3,(H,26,29)/b21-15-
• InChIKey: PUOSGGRXPZXVDQ-QNGOZBTKSA-N
• XLogP: 5.94
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 6204010) is N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is CC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1.

What is the InChIKey of N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is PUOSGGRXPZXVDQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c1-16(28)18-8-12-20(13-9-18)26-22(29)5-3-2-4-14-27-23(30)21(32-24(27)31)15-17-6-10-19(25)11-7-17/h6-13,15H,2-5,14H2,1H3,(H,26,29)/b21-15-.

What are the key properties of N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 487.05 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 6204010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).