5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid

C23H22N2O5S2 — CID 34063887

About 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid

5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid (PubChem CID 34063887) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 34063887
• Molecular Formula: C23H22N2O5S2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
• SMILES: O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C23H22N2O5S2/c26-18-11-10-16(14-17(18)22(29)30)24-20(27)9-5-2-6-12-25-21(28)19(32-23(25)31)13-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14,26H,2,5-6,9,12H2,(H,24,27)(H,29,30)/b19-13+
• InChIKey: QGWXHZIKIJQRHN-CPNJWEJPSA-N
• XLogP: 4.49
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid (CID 34063887) is 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid is O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)c(C(=O)O)c1.

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

The InChIKey is QGWXHZIKIJQRHN-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c26-18-11-10-16(14-17(18)22(29)30)24-20(27)9-5-2-6-12-25-21(28)19(32-23(25)31)13-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14,26H,2,5-6,9,12H2,(H,24,27)(H,29,30)/b19-13+.

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

5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 34063887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).