5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole

C20H16N2O4S — CID 15485664

About 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole

5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole (PubChem CID 15485664) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole
• PubChem CID: 15485664
• Molecular Formula: C20H16N2O4S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.08
• IUPAC Name: 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc([N+](=O)[O-])c2sccc12
• InChI: InChI=1S/C20H16N2O4S/c1-13-16(21-20(26-13)14-5-3-2-4-6-14)9-11-25-18-8-7-17(22(23)24)19-15(18)10-12-27-19/h2-8,10,12H,9,11H2,1H3
• InChIKey: VJCBIQOPSRWMAM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole?

The IUPAC name of 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole (CID 15485664) is 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole.

What is the SMILES notation for 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole?

The canonical SMILES for 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole is Cc1oc(-c2ccccc2)nc1CCOc1ccc([N+](=O)[O-])c2sccc12.

What is the InChIKey of 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole?

The InChIKey is VJCBIQOPSRWMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-13-16(21-20(26-13)14-5-3-2-4-6-14)9-11-25-18-8-7-17(22(23)24)19-15(18)10-12-27-19/h2-8,10,12H,9,11H2,1H3.

What are the key properties of 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole?

5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole has a molecular weight of 380.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 15485664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).