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

C28H26N6O8S4 — CID 4756333

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

3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 4756333) has the molecular formula C28H26N6O8S4 and a molecular weight of 702.82 g/mol. Its IUPAC name is 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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: 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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: 4756333
• Molecular Formula: C28H26N6O8S4
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.07
• IUPAC Name: 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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)c3cccc(O)c3)C2=O)SC1=S)NNC(=O)c1cccc(O)c1
• InChI: InChI=1S/C28H26N6O8S4/c35-17-7-1-5-15(13-17)23(39)31-29-19(37)9-3-11-33-25(41)21(45-27(33)43)22-26(42)34(28(44)46-22)12-4-10-20(38)30-32-24(40)16-6-2-8-18(36)14-16/h1-2,5-8,13-14,35-36H,3-4,9-12H2,(H,29,37)(H,30,38)(H,31,39)(H,32,40)
• InChIKey: QDSFHVDYUVYHQD-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 197.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	1.81
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': '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'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 4756333) is 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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)c3cccc(O)c3)C2=O)SC1=S)NNC(=O)c1cccc(O)c1.

What is the InChIKey of 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 QDSFHVDYUVYHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O8S4/c35-17-7-1-5-15(13-17)23(39)31-29-19(37)9-3-11-33-25(41)21(45-27(33)43)22-26(42)34(28(44)46-22)12-4-10-20(38)30-32-24(40)16-6-2-8-18(36)14-16/h1-2,5-8,13-14,35-36H,3-4,9-12H2,(H,29,37)(H,30,38)(H,31,39)(H,32,40).

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

3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 702.82 g/mol, XLogP of 1.81, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)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 4756333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).