3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide

C15H13NO3S — CID 689653

IUPAC3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H13NO3S/c1-2-11-7-9-12(10-8-11)19-15-13-5-3-4-6-14(13)20(17,18)16-15/h3-10H,2H2,1H3
InChIKeyJRZYXAUEVAJZJP-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.78
Rot. Bonds2

About 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide

3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide (PubChem CID 689653) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide
PubChem CID689653
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H13NO3S/c1-2-11-7-9-12(10-8-11)19-15-13-5-3-4-6-14(13)20(17,18)16-15/h3-10H,2H2,1H3
InChIKeyJRZYXAUEVAJZJP-UHFFFAOYSA-N
XLogP2.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-Methoxybenzylidene)-4-methylbenzenesulfonamide
CID 5706325
3-Phenoxy-1,2-benzothiazole 1,1-dioxide
CID 686407
3-p-Tolyloxy-benzo[d]isothiazole 1,1-dioxide
CID 747902
3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 706526
3-(2-Methylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 790224
N'-(4-Methoxybenzylidene)benzenesulfonohydrazide
CID 6908543
3-(2-Methoxyphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 652675
1,2-Benzisothiazole, 3-(1-naphthalenyloxy)-, 1,1-dioxide
CID 790225
3-(2-Chlorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 2221732
1,2-Benzisothiazole, 3-(4-methoxyphenoxy)-, 1,1-dioxide
CID 14765027
N-[(4-Methoxyphenyl)methylidene]-4-methylbenzene-1-sulfonamide
CID 766935
3-[3,5-Bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 164625291

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide (CID 689653) is 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide is CCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is JRZYXAUEVAJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-2-11-7-9-12(10-8-11)19-15-13-5-3-4-6-14(13)20(17,18)16-15/h3-10H,2H2,1H3.
What are the key properties of 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 287.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).