2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole

C13H8Br3NOS — CID 107967289

IUPAC2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
SMILESBrc1cc(C(Br)Cc2nc3ccccc3o2)c(Br)s1
InChIInChI=1S/C13H8Br3NOS/c14-8(7-5-11(15)19-13(7)16)6-12-17-9-3-1-2-4-10(9)18-12/h1-5,8H,6H2
InChIKeyPCHHDQVBFFNJGE-UHFFFAOYSA-N
MW465.99 g/mol
LogP6.09
Rot. Bonds3

About 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole

2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole (PubChem CID 107967289) has the molecular formula C13H8Br3NOS and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
PubChem CID107967289
Molecular FormulaC13H8Br3NOS
Molecular Weight465.99 g/mol
Exact Mass462.79
IUPAC Name2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
SMILESBrc1cc(C(Br)Cc2nc3ccccc3o2)c(Br)s1
InChIInChI=1S/C13H8Br3NOS/c14-8(7-5-11(15)19-13(7)16)6-12-17-9-3-1-2-4-10(9)18-12/h1-5,8H,6H2
InChIKeyPCHHDQVBFFNJGE-UHFFFAOYSA-N
XLogP6.09
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.09
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-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole (CID 107967289) is 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole is Brc1cc(C(Br)Cc2nc3ccccc3o2)c(Br)s1.
What is the InChIKey of 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole?
The InChIKey is PCHHDQVBFFNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3NOS/c14-8(7-5-11(15)19-13(7)16)6-12-17-9-3-1-2-4-10(9)18-12/h1-5,8H,6H2.
What are the key properties of 2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole has a molecular weight of 465.99 g/mol, XLogP of 6.09, 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-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 107967289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).