3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H22N2O4S — CID 22414053

About 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22414053) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 22414053
• Molecular Formula: C23H22N2O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.13
• IUPAC Name: 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1oc(-c2ccccc2)nc1CCC(O)c1ccc(CN2C(=O)CSC2=O)cc1
• InChI: InChI=1S/C23H22N2O4S/c1-15-19(24-22(29-15)18-5-3-2-4-6-18)11-12-20(26)17-9-7-16(8-10-17)13-25-21(27)14-30-23(25)28/h2-10,20,26H,11-14H2,1H3
• InChIKey: DOWAASZDRJOCGJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	4.51
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 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 22414053) is 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccccc2)nc1CCC(O)c1ccc(CN2C(=O)CSC2=O)cc1.

What is the InChIKey of 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DOWAASZDRJOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-15-19(24-22(29-15)18-5-3-2-4-6-18)11-12-20(26)17-9-7-16(8-10-17)13-25-21(27)14-30-23(25)28/h2-10,20,26H,11-14H2,1H3.

What are the key properties of 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 422.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-hydroxy-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22414053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).