2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C28H24N8O10S4 — CID 11980350

About 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 11980350) has the molecular formula C28H24N8O10S4 and a molecular weight of 760.81 g/mol. Its IUPAC name is 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 11980350
• Molecular Formula: C28H24N8O10S4
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.05
• IUPAC Name: 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: O=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H24N8O10S4/c37-19(29-31-23(39)15-7-1-3-9-17(15)35(43)44)11-5-13-33-25(41)21(49-27(33)47)22-26(42)34(28(48)50-22)14-6-12-20(38)30-32-24(40)16-8-2-4-10-18(16)36(45)46/h1-4,7-10H,5-6,11-14H2,(H,29,37)(H,30,38)(H,31,39)(H,32,40)
• InChIKey: ACMAMANVFFQJCV-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 243.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 11980350) is 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

What is the SMILES notation for 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The canonical SMILES for 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is O=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The InChIKey is ACMAMANVFFQJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O10S4/c37-19(29-31-23(39)15-7-1-3-9-17(15)35(43)44)11-5-13-33-25(41)21(49-27(33)47)22-26(42)34(28(48)50-22)14-6-12-20(38)30-32-24(40)16-8-2-4-10-18(16)36(45)46/h1-4,7-10H,5-6,11-14H2,(H,29,37)(H,30,38)(H,31,39)(H,32,40).

What are the key properties of 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 760.81 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 11980350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).