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

C16H14BrNOS — CID 66460253

IUPAC2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCOc1ccccc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C16H14BrNOS/c1-19-14-8-4-2-6-11(14)12(17)10-16-18-13-7-3-5-9-15(13)20-16/h2-9,12H,10H2,1H3
InChIKeyYUFOIZSWHODBCR-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.98
Rot. Bonds4

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

2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole (PubChem CID 66460253) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
PubChem CID66460253
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCOc1ccccc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C16H14BrNOS/c1-19-14-8-4-2-6-11(14)12(17)10-16-18-13-7-3-5-9-15(13)20-16/h2-9,12H,10H2,1H3
InChIKeyYUFOIZSWHODBCR-UHFFFAOYSA-N
XLogP4.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.98
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-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole
CID 81139257
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
CID 79755788
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791130
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054516
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole (CID 66460253) is 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole is COc1ccccc1C(Br)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is YUFOIZSWHODBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c1-19-14-8-4-2-6-11(14)12(17)10-16-18-13-7-3-5-9-15(13)20-16/h2-9,12H,10H2,1H3.
What are the key properties of 2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 348.27 g/mol, XLogP of 4.98, 4 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-methoxyphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66460253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).