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

C32H32N4O8S4 — CID 3727156

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

3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (PubChem CID 3727156) has the molecular formula C32H32N4O8S4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• PubChem CID: 3727156
• Molecular Formula: C32H32N4O8S4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.11
• IUPAC Name: 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• SMILES: O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)SC1=S)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C32H32N4O8S4/c37-23(33-21-11-7-9-19(17-21)29(41)42)13-3-1-5-15-35-27(39)25(47-31(35)45)26-28(40)36(32(46)48-26)16-6-2-4-14-24(38)34-22-12-8-10-20(18-22)30(43)44/h7-12,17-18H,1-6,13-16H2,(H,33,37)(H,34,38)(H,41,42)(H,43,44)
• InChIKey: SESMTBSXIRXFSB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (CID 3727156) is 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

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

The canonical SMILES for 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)SC1=S)Nc1cccc(C(=O)O)c1.

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

The InChIKey is SESMTBSXIRXFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O8S4/c37-23(33-21-11-7-9-19(17-21)29(41)42)13-3-1-5-15-35-27(39)25(47-31(35)45)26-28(40)36(32(46)48-26)16-6-2-4-14-24(38)34-22-12-8-10-20(18-22)30(43)44/h7-12,17-18H,1-6,13-16H2,(H,33,37)(H,34,38)(H,41,42)(H,43,44).

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

3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid has a molecular weight of 728.90 g/mol, XLogP of 5.71, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is sourced from PubChem (CID 3727156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).