5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole

C12H8BrNOS — CID 79153243

IUPAC5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole
SMILESBrCc1ncoc1-c1csc2ccccc12
InChIInChI=1S/C12H8BrNOS/c13-5-10-12(15-7-14-10)9-6-16-11-4-2-1-3-8(9)11/h1-4,6-7H,5H2
InChIKeyFIRZIQRCQHEVGF-UHFFFAOYSA-N
MW294.17 g/mol
LogP4.45
Rot. Bonds2

About 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole

5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole (PubChem CID 79153243) has the molecular formula C12H8BrNOS and a molecular weight of 294.17 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole
PubChem CID79153243
Molecular FormulaC12H8BrNOS
Molecular Weight294.17 g/mol
Exact Mass292.95
IUPAC Name5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole
SMILESBrCc1ncoc1-c1csc2ccccc12
InChIInChI=1S/C12H8BrNOS/c13-5-10-12(15-7-14-10)9-6-16-11-4-2-1-3-8(9)11/h1-4,6-7H,5H2
InChIKeyFIRZIQRCQHEVGF-UHFFFAOYSA-N
XLogP4.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-5-(2,3,4-trifluorophenyl)-1,3-oxazole
CID 79757737
4-(bromomethyl)-5-(2,5-dibromothiophen-3-yl)-1,3-oxazole
CID 107967352
3-(2-bromophenyl)-1-benzothiophene
CID 134529579
3-(1-benzothiophen-3-yl)-1-benzofuran
CID 90722056
4-(bromomethyl)-5-(3-fluorophenyl)-1,3-oxazole
CID 79153356
5-(1-benzothiophen-3-yl)-2-bromo-1H-imidazole
CID 116884338
4-(1-benzothiophen-3-yl)-1,3-oxazol-2-amine
CID 116832461
N-[[5-(1-benzothiophen-3-yl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65184230
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853
2-[5-(1-benzothiophen-3-yl)-1,3-oxazol-2-yl]ethanamine
CID 65178974
4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde
CID 116867326
4-(1-benzothiophen-3-yl)benzaldehyde
CID 3358917

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole?
The IUPAC name of 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole (CID 79153243) is 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole is BrCc1ncoc1-c1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole?
The InChIKey is FIRZIQRCQHEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNOS/c13-5-10-12(15-7-14-10)9-6-16-11-4-2-1-3-8(9)11/h1-4,6-7H,5H2.
What are the key properties of 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole?
5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole has a molecular weight of 294.17 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-4-(bromomethyl)-1,3-oxazole is sourced from PubChem (CID 79153243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).