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

C21H17NO3S2 — CID 4515222

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

4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 4515222) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 4515222
• Molecular Formula: C21H17NO3S2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.06
• IUPAC Name: 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O
• InChI: InChI=1S/C21H17NO3S2/c1-13(10-15-6-4-3-5-7-15)11-18-19(23)22(21(26)27-18)17-12-16(20(24)25)9-8-14(17)2/h3-12H,1-2H3,(H,24,25)
• InChIKey: PKNRAWFVDITLCN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 4515222) is 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is CC(=Cc1ccccc1)C=C1SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O.

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

The InChIKey is PKNRAWFVDITLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S2/c1-13(10-15-6-4-3-5-7-15)11-18-19(23)22(21(26)27-18)17-12-16(20(24)25)9-8-14(17)2/h3-12H,1-2H3,(H,24,25).

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

4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 395.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 4515222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).