2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid

C19H24N2O4S2 — CID 163672700

About 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid

2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid (PubChem CID 163672700) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
• PubChem CID: 163672700
• Molecular Formula: C19H24N2O4S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.12
• IUPAC Name: 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
• SMILES: CCCCC(NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1S)C(=O)O
• InChI: InChI=1S/C19H24N2O4S2/c1-2-3-9-14(18(24)25)20-16(22)10-11-21-17(23)15(27-19(21)26)12-13-7-5-4-6-8-13/h4-8,12,14,19,26H,2-3,9-11H2,1H3,(H,20,22)(H,24,25)/b15-12+
• InChIKey: JDYDIUIQULTUJD-NTCAYCPXSA-N
• XLogP: 2.97
• TPSA: 86.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

The IUPAC name of 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid (CID 163672700) is 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid.

What is the SMILES notation for 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

The canonical SMILES for 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid is CCCCC(NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1S)C(=O)O.

What is the InChIKey of 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

The InChIKey is JDYDIUIQULTUJD-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-2-3-9-14(18(24)25)20-16(22)10-11-21-17(23)15(27-19(21)26)12-13-7-5-4-6-8-13/h4-8,12,14,19,26H,2-3,9-11H2,1H3,(H,20,22)(H,24,25)/b15-12+.

What are the key properties of 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid?

2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid has a molecular weight of 408.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 163672700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).