6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol

C20H21N3O2S — CID 135577865

IUPAC6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol
SMILESCN(C)CCc1cc(O)c2nc(C3=NCCc4cc(O)ccc43)sc2c1
InChIInChI=1S/C20H21N3O2S/c1-23(2)8-6-12-9-16(25)19-17(10-12)26-20(22-19)18-15-4-3-14(24)11-13(15)5-7-21-18/h3-4,9-11,24-25H,5-8H2,1-2H3
InChIKeyQNXHXXXUFLYYFK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.21
Rot. Bonds4

About 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol

6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol (PubChem CID 135577865) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol
PubChem CID135577865
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol
SMILESCN(C)CCc1cc(O)c2nc(C3=NCCc4cc(O)ccc43)sc2c1
InChIInChI=1S/C20H21N3O2S/c1-23(2)8-6-12-9-16(25)19-17(10-12)26-20(22-19)18-15-4-3-14(24)11-13(15)5-7-21-18/h3-4,9-11,24-25H,5-8H2,1-2H3
InChIKeyQNXHXXXUFLYYFK-UHFFFAOYSA-N
XLogP3.21
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol (CID 135577865) is 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol is CN(C)CCc1cc(O)c2nc(C3=NCCc4cc(O)ccc43)sc2c1.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol?
The InChIKey is QNXHXXXUFLYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-23(2)8-6-12-9-16(25)19-17(10-12)26-20(22-19)18-15-4-3-14(24)11-13(15)5-7-21-18/h3-4,9-11,24-25H,5-8H2,1-2H3.
What are the key properties of 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol?
6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol has a molecular weight of 367.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-2-(6-hydroxy-3,4-dihydroisoquinolin-1-yl)-1,3-benzothiazol-4-ol is sourced from PubChem (CID 135577865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).