[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

C19H16BrFN2O4S — CID 46821644

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCCN(C(=O)COC(=O)COc1ccc(F)cc1Br)c1nc2ccccc2s1
InChIInChI=1S/C19H16BrFN2O4S/c1-2-23(19-22-14-5-3-4-6-16(14)28-19)17(24)10-27-18(25)11-26-15-8-7-12(21)9-13(15)20/h3-9H,2,10-11H2,1H3
InChIKeyQDMVDPKNZZOSJZ-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.17
Rot. Bonds7

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 46821644) has the molecular formula C19H16BrFN2O4S and a molecular weight of 467.32 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID46821644
Molecular FormulaC19H16BrFN2O4S
Molecular Weight467.32 g/mol
Exact Mass466.00
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCCN(C(=O)COC(=O)COc1ccc(F)cc1Br)c1nc2ccccc2s1
InChIInChI=1S/C19H16BrFN2O4S/c1-2-23(19-22-14-5-3-4-6-16(14)28-19)17(24)10-27-18(25)11-26-15-8-7-12(21)9-13(15)20/h3-9H,2,10-11H2,1H3
InChIKeyQDMVDPKNZZOSJZ-UHFFFAOYSA-N
XLogP4.17
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 34189759
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55477171
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
N-(1,3-benzothiazol-2-yl)-2-bromo-4-fluoro-N-(2-methoxyethyl)benzamide
CID 34264564
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
N-(1,3-benzothiazol-2-yl)-4,5-dibromo-N-ethylthiophene-2-carboxamide
CID 16559957
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 30566373

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 46821644) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is CCN(C(=O)COC(=O)COc1ccc(F)cc1Br)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is QDMVDPKNZZOSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4S/c1-2-23(19-22-14-5-3-4-6-16(14)28-19)17(24)10-27-18(25)11-26-15-8-7-12(21)9-13(15)20/h3-9H,2,10-11H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 467.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 46821644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).