2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate

C23H19N2O5S2- — CID 54721325

About 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate

2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate (PubChem CID 54721325) has the molecular formula C23H19N2O5S2- and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate.

Molecular Properties

• Compound Name: 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate
• PubChem CID: 54721325
• Molecular Formula: C23H19N2O5S2-
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.07
• IUPAC Name: 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CCC(=O)Nc2ccc([O-])c(C(=O)O)c2)C1=O
• InChI: InChI=1S/C23H20N2O5S2/c1-14(11-15-5-3-2-4-6-15)12-19-21(28)25(23(31)32-19)10-9-20(27)24-16-7-8-18(26)17(13-16)22(29)30/h2-8,11-13,26H,9-10H2,1H3,(H,24,27)(H,29,30)/p-1
• InChIKey: OYELAKCKFJSWAV-UHFFFAOYSA-M
• XLogP: 3.63
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

The IUPAC name of 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate (CID 54721325) is 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate.

What is the SMILES notation for 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

The canonical SMILES for 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate is CC(=Cc1ccccc1)C=C1SC(=S)N(CCC(=O)Nc2ccc([O-])c(C(=O)O)c2)C1=O.

What is the InChIKey of 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

The InChIKey is OYELAKCKFJSWAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N2O5S2/c1-14(11-15-5-3-2-4-6-15)12-19-21(28)25(23(31)32-19)10-9-20(27)24-16-7-8-18(26)17(13-16)22(29)30/h2-8,11-13,26H,9-10H2,1H3,(H,24,27)(H,29,30)/p-1.

What are the key properties of 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate has a molecular weight of 467.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxy-4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate is sourced from PubChem (CID 54721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).