2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol

C11H13BrN2O2S — CID 166270828

IUPAC2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
SMILESOCCOCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H13BrN2O2S/c12-8-1-2-9-10(7-8)17-11(14-9)13-3-5-16-6-4-15/h1-2,7,15H,3-6H2,(H,13,14)
InChIKeyDTTOAAUVPURBHW-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.48
Rot. Bonds6

About 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol

2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol (PubChem CID 166270828) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
PubChem CID166270828
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
SMILESOCCOCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H13BrN2O2S/c12-8-1-2-9-10(7-8)17-11(14-9)13-3-5-16-6-4-15/h1-2,7,15H,3-6H2,(H,13,14)
InChIKeyDTTOAAUVPURBHW-UHFFFAOYSA-N
XLogP2.48
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
6-fluoro-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 79144140
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol (CID 166270828) is 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol is OCCOCCNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol?
The InChIKey is DTTOAAUVPURBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-8-1-2-9-10(7-8)17-11(14-9)13-3-5-16-6-4-15/h1-2,7,15H,3-6H2,(H,13,14).
What are the key properties of 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol?
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol has a molecular weight of 317.21 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 166270828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).