2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole

C18H16N2O2S — CID 3244215

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
SMILESc1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2
InChIInChI=1S/C18H16N2O2S/c1-2-4-13-11-20(6-5-12(13)3-1)18-19-14-9-15-16(10-17(14)23-18)22-8-7-21-15/h1-4,9-10H,5-8,11H2
InChIKeyNVDWWSHDXUMSNQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.63
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole (PubChem CID 3244215) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
PubChem CID3244215
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
SMILESc1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2
InChIInChI=1S/C18H16N2O2S/c1-2-4-13-11-20(6-5-12(13)3-1)18-19-14-9-15-16(10-17(14)23-18)22-8-7-21-15/h1-4,9-10H,5-8,11H2
InChIKeyNVDWWSHDXUMSNQ-UHFFFAOYSA-N
XLogP3.63
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole (CID 3244215) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole is c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
The InChIKey is NVDWWSHDXUMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-4-13-11-20(6-5-12(13)3-1)18-19-14-9-15-16(10-17(14)23-18)22-8-7-21-15/h1-4,9-10H,5-8,11H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole has a molecular weight of 324.41 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 3244215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).