4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C23H20N4O5S2 — CID 6204696

About 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 6204696) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 6204696
• Molecular Formula: C23H20N4O5S2
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.09
• IUPAC Name: 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H20N4O5S2/c28-20(24-25-21(29)17-11-13-18(14-12-17)27(31)32)10-5-15-26-22(30)19(34-23(26)33)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14H,5,10,15H2,(H,24,28)(H,25,29)/b8-4+,19-9-
• InChIKey: MJWWVEDEBIJNSZ-DURWOYGOSA-N
• XLogP: 3.59
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.59
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 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 6204696) is 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

What is the SMILES notation for 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The canonical SMILES for 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The InChIKey is MJWWVEDEBIJNSZ-DURWOYGOSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c28-20(24-25-21(29)17-11-13-18(14-12-17)27(31)32)10-5-15-26-22(30)19(34-23(26)33)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14H,5,10,15H2,(H,24,28)(H,25,29)/b8-4+,19-9-.

What are the key properties of 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 496.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 6204696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).