5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C17H15N3O4S — CID 14674499

About 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14674499) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 14674499
• Molecular Formula: C17H15N3O4S
• Molecular Weight: 357.39 g/mol
• Exact Mass: 357.08
• IUPAC Name: 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1nc(Cc2nc3cc(CC4SC(=O)NC4=O)ccc3o2)c(C)o1
• InChI: InChI=1S/C17H15N3O4S/c1-8-11(18-9(2)23-8)7-15-19-12-5-10(3-4-13(12)24-15)6-14-16(21)20-17(22)25-14/h3-5,14H,6-7H2,1-2H3,(H,20,21,22)
• InChIKey: VEKNZAORQGCTCJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.39
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 14674499) is 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1nc(Cc2nc3cc(CC4SC(=O)NC4=O)ccc3o2)c(C)o1.

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

The InChIKey is VEKNZAORQGCTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-8-11(18-9(2)23-8)7-15-19-12-5-10(3-4-13(12)24-15)6-14-16(21)20-17(22)25-14/h3-5,14H,6-7H2,1-2H3,(H,20,21,22).

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

5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14674499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).