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

C24H25N3O5S2 — CID 16963500

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

N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16963500) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 16963500
• Molecular Formula: C24H25N3O5S2
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.12
• IUPAC Name: N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)cc1
• InChI: InChI=1S/C24H25N3O5S2/c1-2-32-20-13-9-18(10-14-20)25-22(28)6-4-3-5-15-26-23(29)21(34-24(26)33)16-17-7-11-19(12-8-17)27(30)31/h7-14,16H,2-6,15H2,1H3,(H,25,28)/b21-16-
• InChIKey: PYPHXWNLLGSPCR-PGMHBOJBSA-N
• XLogP: 5.39
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16963500) is N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)cc1.

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

The InChIKey is PYPHXWNLLGSPCR-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-2-32-20-13-9-18(10-14-20)25-22(28)6-4-3-5-15-26-23(29)21(34-24(26)33)16-17-7-11-19(12-8-17)27(30)31/h7-14,16H,2-6,15H2,1H3,(H,25,28)/b21-16-.

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

N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 499.61 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-6-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16963500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).