2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C23H20N2O4S2 — CID 6996078

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

2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 6996078) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 6996078
• Molecular Formula: C23H20N2O4S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.09
• IUPAC Name: 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: CC(=Cc1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2C(=O)O)C1=O
• InChI: InChI=1S/C23H20N2O4S2/c1-15(13-16-7-3-2-4-8-16)14-19-21(27)25(23(30)31-19)12-11-20(26)24-18-10-6-5-9-17(18)22(28)29/h2-10,13-14H,11-12H2,1H3,(H,24,26)(H,28,29)/b15-13?,19-14-
• InChIKey: HIAOTRJVQZHDIR-IVHAVKBASA-N
• XLogP: 4.56
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.56
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-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 6996078) is 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is CC(=Cc1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2C(=O)O)C1=O.

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

The InChIKey is HIAOTRJVQZHDIR-IVHAVKBASA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-15(13-16-7-3-2-4-8-16)14-19-21(27)25(23(30)31-19)12-11-20(26)24-18-10-6-5-9-17(18)22(28)29/h2-10,13-14H,11-12H2,1H3,(H,24,26)(H,28,29)/b15-13?,19-14-.

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

2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 452.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 6996078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).