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

C23H21N5O6S2 — CID 4760375

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

N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (PubChem CID 4760375) has the molecular formula C23H21N5O6S2 and a molecular weight of 527.58 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

Molecular Properties

• Compound Name: N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• PubChem CID: 4760375
• Molecular Formula: C23H21N5O6S2
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.09
• IUPAC Name: N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C23H21N5O6S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(30)26(23(35)36-20)11-5-8-21(29)25-24-18-10-9-17(27(31)32)14-19(18)28(33)34/h2-4,6-7,9-10,12-14,24H,5,8,11H2,1H3,(H,25,29)
• InChIKey: CSUKHMKERRVXNS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The IUPAC name of N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (CID 4760375) is N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

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

The canonical SMILES for N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O.

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

The InChIKey is CSUKHMKERRVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O6S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(30)26(23(35)36-20)11-5-8-21(29)25-24-18-10-9-17(27(31)32)14-19(18)28(33)34/h2-4,6-7,9-10,12-14,24H,5,8,11H2,1H3,(H,25,29).

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

N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide has a molecular weight of 527.58 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,4-dinitrophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is sourced from PubChem (CID 4760375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).