3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one

C15H12BrNO2S — CID 18823324

IUPAC3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCOc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-7-12(8-6-11)19-10-9-17-13-3-1-2-4-14(13)20-15(17)18/h1-8H,9-10H2
InChIKeyULYPOOXRHTZPFF-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.90
Rot. Bonds4

About 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one

3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one (PubChem CID 18823324) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
PubChem CID18823324
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCOc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-7-12(8-6-11)19-10-9-17-13-3-1-2-4-14(13)20-15(17)18/h1-8H,9-10H2
InChIKeyULYPOOXRHTZPFF-UHFFFAOYSA-N
XLogP3.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
CID 656169
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 3157897
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
1-[2-(4-bromophenoxy)ethyl]-6-methylpyridin-2-one
CID 54970701
3-(4-bromophenyl)-1,3-benzothiazol-2-one
CID 162440186
1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
CID 17272737
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931661

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one (CID 18823324) is 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is ULYPOOXRHTZPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-11-5-7-12(8-6-11)19-10-9-17-13-3-1-2-4-14(13)20-15(17)18/h1-8H,9-10H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one?
3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 350.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18823324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).