N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide

C23H22N4O5S2 — CID 4213125

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

N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide (PubChem CID 4213125) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide
• PubChem CID: 4213125
• Molecular Formula: C23H22N4O5S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.10
• IUPAC Name: N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide
• SMILES: CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1
• InChI: InChI=1S/C23H22N4O5S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)26(23(33)34-19)13-5-8-20(28)24-25-21(29)17-6-3-4-7-18(17)27(31)32/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,24,28)(H,25,29)
• InChIKey: BRQGIADUAFIHKE-UHFFFAOYSA-N
• XLogP: 3.60
• 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	498.59
LogP ≤ 5	3.60
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'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide?

The IUPAC name of N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide (CID 4213125) is N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide.

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

The canonical SMILES for N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1.

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

The InChIKey is BRQGIADUAFIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)26(23(33)34-19)13-5-8-20(28)24-25-21(29)17-6-3-4-7-18(17)27(31)32/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,24,28)(H,25,29).

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

N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide has a molecular weight of 498.59 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide is sourced from PubChem (CID 4213125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).