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

C21H23BrN2O3S — CID 44571035

IUPACN-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide
SMILESCC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H23BrN2O3S/c1-15(26)24(11-12-25)10-2-3-13-27-18-8-9-19-20(14-18)28-23-21(19)16-4-6-17(22)7-5-16/h4-9,14,25H,2-3,10-13H2,1H3
InChIKeySGLOCIXOQYYXBE-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.73
Rot. Bonds9

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

N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 44571035) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide
PubChem CID44571035
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC NameN-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide
SMILESCC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H23BrN2O3S/c1-15(26)24(11-12-25)10-2-3-13-27-18-8-9-19-20(14-18)28-23-21(19)16-4-6-17(22)7-5-16/h4-9,14,25H,2-3,10-13H2,1H3
InChIKeySGLOCIXOQYYXBE-UHFFFAOYSA-N
XLogP4.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.73
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
2-((4-(3-(4-Bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)(ethyl)amino)ethanol hydrochloride
CID 10138707
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
Allyl-(4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl)-methyl-amine
CID 67684497
2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amino)-ethanol
CID 10181629
3-(4-Bromo-phenyl)-6-(4-morpholin-4-yl-butoxy)-benzo[d]isothiazole
CID 22313933

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide (CID 44571035) is N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide is CC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is SGLOCIXOQYYXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-15(26)24(11-12-25)10-2-3-13-27-18-8-9-19-20(14-18)28-23-21(19)16-4-6-17(22)7-5-16/h4-9,14,25H,2-3,10-13H2,1H3.
What are the key properties of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide?
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 463.40 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44571035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).