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

C24H22ClN3O3S2 — CID 4760386

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

4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 4760386) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 4760386
• Molecular Formula: C24H22ClN3O3S2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.08
• IUPAC Name: 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)NNC(=O)c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C24H22ClN3O3S2/c1-16(14-17-6-3-2-4-7-17)15-20-23(31)28(24(32)33-20)13-5-8-21(29)26-27-22(30)18-9-11-19(25)12-10-18/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,26,29)(H,27,30)
• InChIKey: UDYJDOSFXSKADO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 4760386) is 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

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

The canonical SMILES for 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)NNC(=O)c2ccc(Cl)cc2)C1=O.

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

The InChIKey is UDYJDOSFXSKADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-16(14-17-6-3-2-4-7-17)15-20-23(31)28(24(32)33-20)13-5-8-21(29)26-27-22(30)18-9-11-19(25)12-10-18/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,26,29)(H,27,30).

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

4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 500.05 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 4760386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).