2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid

C21H24N2O4S2 — CID 4763153

About 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid

2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid (PubChem CID 4763153) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid
• PubChem CID: 4763153
• Molecular Formula: C21H24N2O4S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.12
• IUPAC Name: 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid
• SMILES: CCCCC(NC(=O)CCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)C(=O)O
• InChI: InChI=1S/C21H24N2O4S2/c1-2-3-11-16(20(26)27)22-18(24)13-14-23-19(25)17(29-21(23)28)12-7-10-15-8-5-4-6-9-15/h4-10,12,16H,2-3,11,13-14H2,1H3,(H,22,24)(H,26,27)
• InChIKey: GURDSRCENGNFMG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.59
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid (CID 4763153) is 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid.

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

The canonical SMILES for 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid is CCCCC(NC(=O)CCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)C(=O)O.

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

The InChIKey is GURDSRCENGNFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-2-3-11-16(20(26)27)22-18(24)13-14-23-19(25)17(29-21(23)28)12-7-10-15-8-5-4-6-9-15/h4-10,12,16H,2-3,11,13-14H2,1H3,(H,22,24)(H,26,27).

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

2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid has a molecular weight of 432.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 4763153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).