2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole

C13H11BrN2OS — CID 114031538

IUPAC2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
SMILESCc1nc(C(Br)Cc2nc3ccccc3o2)cs1
InChIInChI=1S/C13H11BrN2OS/c1-8-15-11(7-18-8)9(14)6-13-16-10-4-2-3-5-12(10)17-13/h2-5,7,9H,6H2,1H3
InChIKeyKJSQUFHSTGBIBU-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.27
Rot. Bonds3

About 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole

2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole (PubChem CID 114031538) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
PubChem CID114031538
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
SMILESCc1nc(C(Br)Cc2nc3ccccc3o2)cs1
InChIInChI=1S/C13H11BrN2OS/c1-8-15-11(7-18-8)9(14)6-13-16-10-4-2-3-5-12(10)17-13/h2-5,7,9H,6H2,1H3
InChIKeyKJSQUFHSTGBIBU-UHFFFAOYSA-N
XLogP4.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80641088
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
CID 107967289
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66459124
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole (CID 114031538) is 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole is Cc1nc(C(Br)Cc2nc3ccccc3o2)cs1.
What is the InChIKey of 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole?
The InChIKey is KJSQUFHSTGBIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-8-15-11(7-18-8)9(14)6-13-16-10-4-2-3-5-12(10)17-13/h2-5,7,9H,6H2,1H3.
What are the key properties of 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole has a molecular weight of 323.22 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 114031538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).