2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole

C13H9BrClNOS — CID 66461342

IUPAC2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
SMILESClC(Cc1nc2ccccc2o1)c1sccc1Br
InChIInChI=1S/C13H9BrClNOS/c14-8-5-6-18-13(8)9(15)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,9H,7H2
InChIKeyAXDYBDWLAJYLJD-UHFFFAOYSA-N
MW342.65 g/mol
LogP5.17
Rot. Bonds3

About 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole

2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole (PubChem CID 66461342) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
PubChem CID66461342
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
SMILESClC(Cc1nc2ccccc2o1)c1sccc1Br
InChIInChI=1S/C13H9BrClNOS/c14-8-5-6-18-13(8)9(15)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,9H,7H2
InChIKeyAXDYBDWLAJYLJD-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole (CID 66461342) is 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole is ClC(Cc1nc2ccccc2o1)c1sccc1Br.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole?
The InChIKey is AXDYBDWLAJYLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-8-5-6-18-13(8)9(15)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,9H,7H2.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole?
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole has a molecular weight of 342.65 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).