N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine

C13H14N2O3S — CID 137264784

IUPACN-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\[C@H]2CC3CCC2O3)c2ccccc21
InChIInChI=1S/C13H14N2O3S/c16-19(17)12-4-2-1-3-9(12)13(15-19)14-10-7-8-5-6-11(10)18-8/h1-4,8,10-11H,5-7H2,(H,14,15)/t8?,10-,11?/m0/s1
InChIKeyKPXGPMSFUACJGY-JZQLECPJSA-N
MW278.33 g/mol
LogP1.04
Rot. Bonds1

About N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137264784) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137264784
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\[C@H]2CC3CCC2O3)c2ccccc21
InChIInChI=1S/C13H14N2O3S/c16-19(17)12-4-2-1-3-9(12)13(15-19)14-10-7-8-5-6-11(10)18-8/h1-4,8,10-11H,5-7H2,(H,14,15)/t8?,10-,11?/m0/s1
InChIKeyKPXGPMSFUACJGY-JZQLECPJSA-N
XLogP1.04
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137264784) is N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\[C@H]2CC3CCC2O3)c2ccccc21.
What is the InChIKey of N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is KPXGPMSFUACJGY-JZQLECPJSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-19(17)12-4-2-1-3-9(12)13(15-19)14-10-7-8-5-6-11(10)18-8/h1-4,8,10-11H,5-7H2,(H,14,15)/t8?,10-,11?/m0/s1.
What are the key properties of N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 278.33 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137264784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).