2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline

C₁₆H₁₅N₃O₃S — CID 78833748

About 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline

2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline (PubChem CID 78833748) has the molecular formula C₁₆H₁₅N₃O₃S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline.

Molecular Properties

• Compound Name: 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
• PubChem CID: 78833748
• Molecular Formula: C₁₆H₁₅N₃O₃S
• Molecular Weight: 329.38 g/mol
• Exact Mass: 329.08
• IUPAC Name: 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
• SMILES: Cc1ccc([N+](=O)[O-])cc1NCc1nc(-c2cccs2)oc1C
• InChI: InChI=1S/C16H15N3O3S/c1-10-5-6-12(19(20)21)8-13(10)17-9-14-11(2)22-16(18-14)15-4-3-7-23-15/h3-8,17H,9H2,1-2H3
• InChIKey: RXHZZNBICMBXAZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 81.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.38
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
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 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?

The IUPAC name of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline (CID 78833748) is 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline.

What is the SMILES notation for 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?

The canonical SMILES for 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1nc(-c2cccs2)oc1C.

What is the InChIKey of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?

The InChIKey is RXHZZNBICMBXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-5-6-12(19(20)21)8-13(10)17-9-14-11(2)22-16(18-14)15-4-3-7-23-15/h3-8,17H,9H2,1-2H3.

What are the key properties of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?

2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline has a molecular weight of 329.38 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 78833748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 78833748 — identifiers, structure, computed properties (public domain)

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