2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol

C21H25BrN2O2S — CID 10138707

IUPAC2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3
InChIKeyXHOKJNHLSGAYJL-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.20
Rot. Bonds10

About 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol

2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol (PubChem CID 10138707) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol
PubChem CID10138707
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3
InChIKeyXHOKJNHLSGAYJL-UHFFFAOYSA-N
XLogP5.20
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
CID 445992
N-{6-[4-(6-Bromo-1,2-benzisothiazol-3-YL)phenoxy]hexyl}-N-methyl-2-propen-1-amine
CID 445991
N-allyl-4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylbutan-1-amine
CID 22314173
Allyl-{4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl}-methyl-amine
CID 44306091
6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine;(E)-but-2-enedioic acid
CID 44341780
6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine;(E)-but-2-enedioic acid
CID 44341981
4-[4-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide
CID 44570940
2-[4-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride
CID 44570981
N-(4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)-N-(2-hydroxyethyl)acetamide
CID 44571035
Allyl-(4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl)-methyl-amine
CID 67684497
Dimethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 10178751
2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amino)-ethanol
CID 10181629

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol?
The IUPAC name of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol (CID 10138707) is 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol.
What is the SMILES notation for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol?
The canonical SMILES for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol is CCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol?
The InChIKey is XHOKJNHLSGAYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3.
What are the key properties of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol?
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol has a molecular weight of 449.41 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol is sourced from PubChem (CID 10138707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).