5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole

C8H7BrN4OS — CID 90974458

IUPAC5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1C=C(c2ccc(Br)s2)NO1
InChIInChI=1S/C8H7BrN4OS/c9-8-2-1-7(15-8)6-3-5(14-12-6)4-11-13-10/h1-3,5,12H,4H2
InChIKeyPFBJRPQAHOJQPL-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.07
Rot. Bonds3

About 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole

5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole (PubChem CID 90974458) has the molecular formula C8H7BrN4OS and a molecular weight of 287.14 g/mol. Its IUPAC name is 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole
PubChem CID90974458
Molecular FormulaC8H7BrN4OS
Molecular Weight287.14 g/mol
Exact Mass285.95
IUPAC Name5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1C=C(c2ccc(Br)s2)NO1
InChIInChI=1S/C8H7BrN4OS/c9-8-2-1-7(15-8)6-3-5(14-12-6)4-11-13-10/h1-3,5,12H,4H2
InChIKeyPFBJRPQAHOJQPL-UHFFFAOYSA-N
XLogP3.07
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole (CID 90974458) is 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole is [N-]=[N+]=NCC1C=C(c2ccc(Br)s2)NO1.
What is the InChIKey of 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole?
The InChIKey is PFBJRPQAHOJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4OS/c9-8-2-1-7(15-8)6-3-5(14-12-6)4-11-13-10/h1-3,5,12H,4H2.
What are the key properties of 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole?
5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole has a molecular weight of 287.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-(5-bromothiophen-2-yl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90974458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).