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

C23H23N3O5S2 — CID 6203368

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

N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 6203368) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 6203368
• Molecular Formula: C23H23N3O5S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.11
• IUPAC Name: N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1
• InChI: InChI=1S/C23H23N3O5S2/c1-15-6-8-16(9-7-15)13-20-22(29)25(23(32)33-20)12-4-2-3-5-21(28)24-18-11-10-17(26(30)31)14-19(18)27/h6-11,13-14,27H,2-5,12H2,1H3,(H,24,28)/b20-13-
• InChIKey: BUVKGCLWZLBMDH-MOSHPQCFSA-N
• XLogP: 5.01
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 6203368) is N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1.

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

The InChIKey is BUVKGCLWZLBMDH-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-15-6-8-16(9-7-15)13-20-22(29)25(23(32)33-20)12-4-2-3-5-21(28)24-18-11-10-17(26(30)31)14-19(18)27/h6-11,13-14,27H,2-5,12H2,1H3,(H,24,28)/b20-13-.

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

N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 485.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 6203368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).