2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole

C13H9BrClNOS — CID 80641088

IUPAC2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESClc1ccsc1C(Br)Cc1nc2ccccc2o1
InChIInChI=1S/C13H9BrClNOS/c14-8(13-9(15)5-6-18-13)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,8H,7H2
InChIKeyCPFOXFHHUOSAOH-UHFFFAOYSA-N
MW342.65 g/mol
LogP5.22
Rot. Bonds3

About 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole

2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole (PubChem CID 80641088) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
PubChem CID80641088
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESClc1ccsc1C(Br)Cc1nc2ccccc2o1
InChIInChI=1S/C13H9BrClNOS/c14-8(13-9(15)5-6-18-13)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,8H,7H2
InChIKeyCPFOXFHHUOSAOH-UHFFFAOYSA-N
XLogP5.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.65
LogP ≤ 55.22
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

2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80642429
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
CID 66461342
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
CID 114031538
2-(1,3-benzoxazol-2-yl)-1-(3-methylthiophen-2-yl)ethanol
CID 66461865
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
CID 107967289
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
CID 66459218
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole (CID 80641088) is 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole is Clc1ccsc1C(Br)Cc1nc2ccccc2o1.
What is the InChIKey of 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
The InChIKey is CPFOXFHHUOSAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-8(13-9(15)5-6-18-13)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,8H,7H2.
What are the key properties of 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole has a molecular weight of 342.65 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 80641088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).