2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide

C11H8N4O3S — CID 86664913

IUPAC2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide
SMILESCC(=O)c1ccc(Cc2nc(C(=O)N=[N+]=[N-])co2)s1
InChIInChI=1S/C11H8N4O3S/c1-6(16)9-3-2-7(19-9)4-10-13-8(5-18-10)11(17)14-15-12/h2-3,5H,4H2,1H3
InChIKeyMREVAHTWBQUZNB-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.98
Rot. Bonds4

About 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide

2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide (PubChem CID 86664913) has the molecular formula C11H8N4O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide.

Molecular Properties

Compound Name2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide
PubChem CID86664913
Molecular FormulaC11H8N4O3S
Molecular Weight276.28 g/mol
Exact Mass276.03
IUPAC Name2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide
SMILESCC(=O)c1ccc(Cc2nc(C(=O)N=[N+]=[N-])co2)s1
InChIInChI=1S/C11H8N4O3S/c1-6(16)9-3-2-7(19-9)4-10-13-8(5-18-10)11(17)14-15-12/h2-3,5H,4H2,1H3
InChIKeyMREVAHTWBQUZNB-UHFFFAOYSA-N
XLogP2.98
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide?
The IUPAC name of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide (CID 86664913) is 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide.
What is the SMILES notation for 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide?
The canonical SMILES for 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide is CC(=O)c1ccc(Cc2nc(C(=O)N=[N+]=[N-])co2)s1.
What is the InChIKey of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide?
The InChIKey is MREVAHTWBQUZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S/c1-6(16)9-3-2-7(19-9)4-10-13-8(5-18-10)11(17)14-15-12/h2-3,5H,4H2,1H3.
What are the key properties of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide?
2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide has a molecular weight of 276.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl azide is sourced from PubChem (CID 86664913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).