6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C17H14N2O2S — CID 3236538

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESc1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2
InChIInChI=1S/C17H14N2O2S/c1-2-4-12-9-19(6-5-11(12)3-1)17-18-13-7-14-15(21-10-20-14)8-16(13)22-17/h1-4,7-8H,5-6,9-10H2
InChIKeySYSWBWBAHACCDD-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.59
Rot. Bonds1

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole

6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 3236538) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID3236538
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESc1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2
InChIInChI=1S/C17H14N2O2S/c1-2-4-12-9-19(6-5-11(12)3-1)17-18-13-7-14-15(21-10-20-14)8-16(13)22-17/h1-4,7-8H,5-6,9-10H2
InChIKeySYSWBWBAHACCDD-UHFFFAOYSA-N
XLogP3.59
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 3236538) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole is c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is SYSWBWBAHACCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-2-4-12-9-19(6-5-11(12)3-1)17-18-13-7-14-15(21-10-20-14)8-16(13)22-17/h1-4,7-8H,5-6,9-10H2.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 310.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 3236538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).