3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide

C32H34N6O8S4 — CID 4756527

About 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide

3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide (PubChem CID 4756527) has the molecular formula C32H34N6O8S4 and a molecular weight of 758.93 g/mol. Its IUPAC name is 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
• PubChem CID: 4756527
• Molecular Formula: C32H34N6O8S4
• Molecular Weight: 758.93 g/mol
• Exact Mass: 758.13
• IUPAC Name: 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
• SMILES: O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3cccc(O)c3)C2=O)SC1=S)NNC(=O)c1cccc(O)c1
• InChI: InChI=1S/C32H34N6O8S4/c39-21-11-7-9-19(17-21)27(43)35-33-23(41)13-3-1-5-15-37-29(45)25(49-31(37)47)26-30(46)38(32(48)50-26)16-6-2-4-14-24(42)34-36-28(44)20-10-8-12-22(40)18-20/h7-12,17-18,39-40H,1-6,13-16H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
• InChIKey: GAVPPBPUHDCVHQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 197.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?

The IUPAC name of 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide (CID 4756527) is 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide.

What is the SMILES notation for 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?

The canonical SMILES for 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3cccc(O)c3)C2=O)SC1=S)NNC(=O)c1cccc(O)c1.

What is the InChIKey of 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?

The InChIKey is GAVPPBPUHDCVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O8S4/c39-21-11-7-9-19(17-21)27(43)35-33-23(41)13-3-1-5-15-37-29(45)25(49-31(37)47)26-30(46)38(32(48)50-26)16-6-2-4-14-24(42)34-36-28(44)20-10-8-12-22(40)18-20/h7-12,17-18,39-40H,1-6,13-16H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44).

What are the key properties of 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?

3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide has a molecular weight of 758.93 g/mol, XLogP of 3.37, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide is sourced from PubChem (CID 4756527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).