2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole

C17H16BrNOS — CID 66460052

IUPAC2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCCOc1ccc(C(Br)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16BrNOS/c1-2-20-13-9-7-12(8-10-13)14(18)11-17-19-15-5-3-4-6-16(15)21-17/h3-10,14H,2,11H2,1H3
InChIKeyICTYBXOWWVWLLE-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.37
Rot. Bonds5

About 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole

2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole (PubChem CID 66460052) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
PubChem CID66460052
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCCOc1ccc(C(Br)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16BrNOS/c1-2-20-13-9-7-12(8-10-13)14(18)11-17-19-15-5-3-4-6-16(15)21-17/h3-10,14H,2,11H2,1H3
InChIKeyICTYBXOWWVWLLE-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.37
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-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
CID 79755788
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole
CID 81139257
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 51207979
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole (CID 66460052) is 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole is CCOc1ccc(C(Br)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is ICTYBXOWWVWLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-2-20-13-9-7-12(8-10-13)14(18)11-17-19-15-5-3-4-6-16(15)21-17/h3-10,14H,2,11H2,1H3.
What are the key properties of 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 362.29 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66460052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).