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

C23H23N3O4S2 — CID 16963497

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

N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16963497) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 16963497
• Molecular Formula: C23H23N3O4S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.11
• IUPAC Name: N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: Cc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)SC2=S)cc1
• InChI: InChI=1S/C23H23N3O4S2/c1-16-9-11-18(12-10-16)24-21(27)8-3-2-4-13-25-22(28)20(32-23(25)31)15-17-6-5-7-19(14-17)26(29)30/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,24,27)/b20-15-
• InChIKey: BXWYQJNPKVKXAH-HKWRFOASSA-N
• XLogP: 5.30
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16963497) is N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is Cc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)SC2=S)cc1.

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

The InChIKey is BXWYQJNPKVKXAH-HKWRFOASSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-16-9-11-18(12-10-16)24-21(27)8-3-2-4-13-25-22(28)20(32-23(25)31)15-17-6-5-7-19(14-17)26(29)30/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,24,27)/b20-15-.

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

N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 469.59 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16963497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).