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

C23H18N2O4S2 — CID 139728340

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

5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139728340) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 139728340
• Molecular Formula: C23H18N2O4S2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.07
• IUPAC Name: 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc2sc(CC3SC(=O)NC3=O)cc2c1
• InChI: InChI=1S/C23H18N2O4S2/c1-13-18(24-22(29-13)14-5-3-2-4-6-14)12-28-16-7-8-19-15(9-16)10-17(30-19)11-20-21(26)25-23(27)31-20/h2-10,20H,11-12H2,1H3,(H,25,26,27)
• InChIKey: VLXNWRCQLLTGGB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.34
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-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 139728340) is 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccccc2)nc1COc1ccc2sc(CC3SC(=O)NC3=O)cc2c1.

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

The InChIKey is VLXNWRCQLLTGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-13-18(24-22(29-13)14-5-3-2-4-6-14)12-28-16-7-8-19-15(9-16)10-17(30-19)11-20-21(26)25-23(27)31-20/h2-10,20H,11-12H2,1H3,(H,25,26,27).

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

5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139728340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).