5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid

C32H32N4O10S4 — CID 4756599

About 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid

5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid (PubChem CID 4756599) has the molecular formula C32H32N4O10S4 and a molecular weight of 760.89 g/mol. Its IUPAC name is 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 4756599
• Molecular Formula: C32H32N4O10S4
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.10
• IUPAC Name: 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
• SMILES: O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)SC1=S)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C32H32N4O10S4/c37-21-11-9-17(15-19(21)29(43)44)33-23(39)7-3-1-5-13-35-27(41)25(49-31(35)47)26-28(42)36(32(48)50-26)14-6-2-4-8-24(40)34-18-10-12-22(38)20(16-18)30(45)46/h9-12,15-16,37-38H,1-8,13-14H2,(H,33,39)(H,34,40)(H,43,44)(H,45,46)
• InChIKey: NNDIVVCLPSVMLN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 213.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	5.12
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid (CID 4756599) is 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)SC1=S)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid?

The InChIKey is NNDIVVCLPSVMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O10S4/c37-21-11-9-17(15-19(21)29(43)44)33-23(39)7-3-1-5-13-35-27(41)25(49-31(35)47)26-28(42)36(32(48)50-26)14-6-2-4-8-24(40)34-18-10-12-22(38)20(16-18)30(45)46/h9-12,15-16,37-38H,1-8,13-14H2,(H,33,39)(H,34,40)(H,43,44)(H,45,46).

What are the key properties of 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid?

5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid has a molecular weight of 760.89 g/mol, XLogP of 5.12, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4756599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).