5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C22H20N2O3S2 — CID 15671112

About 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15671112) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 15671112
• Molecular Formula: C22H20N2O3S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.09
• IUPAC Name: 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2nc(C/C=C/c3ccc(CC4SC(=O)NC4=O)s3)c(C)o2)cc1
• InChI: InChI=1S/C22H20N2O3S2/c1-13-6-8-15(9-7-13)21-23-18(14(2)27-21)5-3-4-16-10-11-17(28-16)12-19-20(25)24-22(26)29-19/h3-4,6-11,19H,5,12H2,1-2H3,(H,24,25,26)/b4-3+
• InChIKey: YWJVIGDVQLZDKK-ONEGZZNKSA-N
• XLogP: 5.17
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 15671112) is 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2nc(C/C=C/c3ccc(CC4SC(=O)NC4=O)s3)c(C)o2)cc1.

What is the InChIKey of 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YWJVIGDVQLZDKK-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-13-6-8-15(9-7-13)21-23-18(14(2)27-21)5-3-4-16-10-11-17(28-16)12-19-20(25)24-22(26)29-19/h3-4,6-11,19H,5,12H2,1-2H3,(H,24,25,26)/b4-3+.

What are the key properties of 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(E)-3-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]prop-1-enyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15671112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).