3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide

C20H18N2O6S2 — CID 67576811

IUPAC3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide
SMILESC=CCOC1=NS(=O)(=O)c2ccccc21.C=CCOC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/2C10H9NO3S/c2*1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2*2-6H,1,7H2
InChIKeyMMPBHYAQJQCKHZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.68
Rot. Bonds4

About 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide

3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 67576811) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide
PubChem CID67576811
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide
SMILESC=CCOC1=NS(=O)(=O)c2ccccc21.C=CCOC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/2C10H9NO3S/c2*1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2*2-6H,1,7H2
InChIKeyMMPBHYAQJQCKHZ-UHFFFAOYSA-N
XLogP2.68
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]ethanamine
CID 62348125
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331
3-(piperidin-4-ylmethoxy)-1,2-benzothiazole 1,1-dioxide
CID 55065734
3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 71319120
3-[[(2R)-piperidin-2-yl]methoxy]-1,2-benzothiazole 1,1-dioxide
CID 94407341
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
CID 43364002
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]ethyl]-N'-phenyloxamide
CID 2250834
3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 689398
sodium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23675258
potassium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23694166
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline
CID 829194
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline
CID 61314004

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide (CID 67576811) is 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide is C=CCOC1=NS(=O)(=O)c2ccccc21.C=CCOC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MMPBHYAQJQCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO3S/c2*1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2*2-6H,1,7H2.
What are the key properties of 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide?
3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 446.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 67576811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).