2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

C25H24N2O7S2 — CID 6203963

About 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (PubChem CID 6203963) has the molecular formula C25H24N2O7S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• PubChem CID: 6203963
• Molecular Formula: C25H24N2O7S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1
• InChI: InChI=1S/C25H24N2O7S2/c1-34-24(33)16-8-6-15(7-9-16)13-20-22(30)27(25(35)36-20)12-4-2-3-5-21(29)26-17-10-11-18(23(31)32)19(28)14-17/h6-11,13-14,28H,2-5,12H2,1H3,(H,26,29)(H,31,32)/b20-13-
• InChIKey: ZPUIMZFRVLHJJF-MOSHPQCFSA-N
• XLogP: 4.28
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The IUPAC name of 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (CID 6203963) is 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1.

What is the InChIKey of 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The InChIKey is ZPUIMZFRVLHJJF-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H24N2O7S2/c1-34-24(33)16-8-6-15(7-9-16)13-20-22(30)27(25(35)36-20)12-4-2-3-5-21(29)26-17-10-11-18(23(31)32)19(28)14-17/h6-11,13-14,28H,2-5,12H2,1H3,(H,26,29)(H,31,32)/b20-13-.

What are the key properties of 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid has a molecular weight of 528.61 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is sourced from PubChem (CID 6203963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).