N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide

C21H18N4O5S2 — CID 6866031

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

N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide (PubChem CID 6866031) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide
• PubChem CID: 6866031
• Molecular Formula: C21H18N4O5S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.07
• IUPAC Name: N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide
• SMILES: Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C21H18N4O5S2/c1-13-5-7-14(8-6-13)11-17-20(28)24(21(31)32-17)10-9-18(26)22-23-19(27)15-3-2-4-16(12-15)25(29)30/h2-8,11-12H,9-10H2,1H3,(H,22,26)(H,23,27)/b17-11+
• InChIKey: NHPTXZQRLZXFGZ-GZTJUZNOSA-N
• XLogP: 2.96
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide?

The IUPAC name of N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide (CID 6866031) is N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide.

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

The canonical SMILES for N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide is Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1.

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

The InChIKey is NHPTXZQRLZXFGZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-13-5-7-14(8-6-13)11-17-20(28)24(21(31)32-17)10-9-18(26)22-23-19(27)15-3-2-4-16(12-15)25(29)30/h2-8,11-12H,9-10H2,1H3,(H,22,26)(H,23,27)/b17-11+.

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

N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide has a molecular weight of 470.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 6866031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).