2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid

C25H31NO5S2 — CID 54074927

About 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid

2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid (PubChem CID 54074927) has the molecular formula C25H31NO5S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid
• PubChem CID: 54074927
• Molecular Formula: C25H31NO5S2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.16
• IUPAC Name: 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid
• SMILES: CCCCCCC(=Cc1ccccc1)C=C1SC(=S)N(C(CCC)C(C(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C25H31NO5S2/c1-3-5-6-8-14-18(15-17-12-9-7-10-13-17)16-20-22(27)26(25(32)33-20)19(11-4-2)21(23(28)29)24(30)31/h7,9-10,12-13,15-16,19,21H,3-6,8,11,14H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: MJABCEIQTROEPI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

The IUPAC name of 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid (CID 54074927) is 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid.

What is the SMILES notation for 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

The canonical SMILES for 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid is CCCCCCC(=Cc1ccccc1)C=C1SC(=S)N(C(CCC)C(C(=O)O)C(=O)O)C1=O.

What is the InChIKey of 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

The InChIKey is MJABCEIQTROEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S2/c1-3-5-6-8-14-18(15-17-12-9-7-10-13-17)16-20-22(27)26(25(32)33-20)19(11-4-2)21(23(28)29)24(30)31/h7,9-10,12-13,15-16,19,21H,3-6,8,11,14H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid has a molecular weight of 489.66 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid is sourced from PubChem (CID 54074927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).