N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C14H16N2O3S — CID 137273684

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCC2=CCOCC2)c2ccccc21
InChIInChI=1S/C14H16N2O3S/c17-20(18)13-4-2-1-3-12(13)14(16-20)15-8-5-11-6-9-19-10-7-11/h1-4,6H,5,7-10H2,(H,15,16)
InChIKeyFKVZWAOVWCVNGO-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.46
Rot. Bonds3

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137273684) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137273684
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCC2=CCOCC2)c2ccccc21
InChIInChI=1S/C14H16N2O3S/c17-20(18)13-4-2-1-3-12(13)14(16-20)15-8-5-11-6-9-19-10-7-11/h1-4,6H,5,7-10H2,(H,15,16)
InChIKeyFKVZWAOVWCVNGO-UHFFFAOYSA-N
XLogP1.46
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137273684) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CCC2=CCOCC2)c2ccccc21.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is FKVZWAOVWCVNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-20(18)13-4-2-1-3-12(13)14(16-20)15-8-5-11-6-9-19-10-7-11/h1-4,6H,5,7-10H2,(H,15,16).
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 292.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137273684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).