2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide

C22H14N4O5S — CID 4525881

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 4525881) has the molecular formula C22H14N4O5S and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
• PubChem CID: 4525881
• Molecular Formula: C22H14N4O5S
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.07
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
• SMILES: O=C(CSc1nc2ccccc2o1)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1
• InChI: InChI=1S/C22H14N4O5S/c27-20(12-32-22-25-16-7-3-4-8-18(16)31-22)23-15-6-2-1-5-14(15)21-24-17-10-9-13(26(28)29)11-19(17)30-21/h1-11H,12H2,(H,23,27)
• InChIKey: JTGFIBILSLVVOI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 4525881) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide is O=C(CSc1nc2ccccc2o1)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide?

The InChIKey is JTGFIBILSLVVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O5S/c27-20(12-32-22-25-16-7-3-4-8-18(16)31-22)23-15-6-2-1-5-14(15)21-24-17-10-9-13(26(28)29)11-19(17)30-21/h1-11H,12H2,(H,23,27).

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide?

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 446.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 4525881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).