N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide

C22H21N5O6S2 — CID 6202311

About N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide

N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (PubChem CID 6202311) has the molecular formula C22H21N5O6S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

Molecular Properties

• Compound Name: N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• PubChem CID: 6202311
• Molecular Formula: C22H21N5O6S2
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.09
• IUPAC Name: N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• SMILES: CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1
• InChI: InChI=1S/C22H21N5O6S2/c1-2-14-5-7-15(8-6-14)12-19-21(29)25(22(34)35-19)11-3-4-20(28)24-23-17-10-9-16(26(30)31)13-18(17)27(32)33/h5-10,12-13,23H,2-4,11H2,1H3,(H,24,28)/b19-12-
• InChIKey: ZOVCUPCQOBQHPQ-UNOMPAQXSA-N
• XLogP: 4.19
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.19
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-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The IUPAC name of N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (CID 6202311) is N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

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

The canonical SMILES for N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1.

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

The InChIKey is ZOVCUPCQOBQHPQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21N5O6S2/c1-2-14-5-7-15(8-6-14)12-19-21(29)25(22(34)35-19)11-3-4-20(28)24-23-17-10-9-16(26(30)31)13-18(17)27(32)33/h5-10,12-13,23H,2-4,11H2,1H3,(H,24,28)/b19-12-.

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

N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide has a molecular weight of 515.57 g/mol, XLogP of 4.19, 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-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is sourced from PubChem (CID 6202311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).