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

C21H25BrN2O3S — CID 10226776

IUPAC2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H25BrN2O3S/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)28-23-21)27-14-2-1-9-24(10-12-25)11-13-26/h3-8,15,25-26H,1-2,9-14H2
InChIKeyLJYMMGAXOLXEQQ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.17
Rot. Bonds11

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

2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 10226776) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
PubChem CID10226776
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H25BrN2O3S/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)28-23-21)27-14-2-1-9-24(10-12-25)11-13-26/h3-8,15,25-26H,1-2,9-14H2
InChIKeyLJYMMGAXOLXEQQ-UHFFFAOYSA-N
XLogP4.17
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
CID 22314143
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009806
2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
CID 22314112
2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
CID 22314190
6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole
CID 22314121
4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine
CID 22314203
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine
CID 22314096
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine
CID 22313888
2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol
CID 20544935
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376
3-[[7-[3-(dipropylamino)propoxy]-9H-carbazol-2-yl]oxy]-N,N-dipropylpropan-1-amine
CID 57439420

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol (CID 10226776) is 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is LJYMMGAXOLXEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)28-23-21)27-14-2-1-9-24(10-12-25)11-13-26/h3-8,15,25-26H,1-2,9-14H2.
What are the key properties of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol?
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 465.41 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 10226776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).