2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole

C18H18N2OS — CID 7110148

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(C)c2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C18H18N2OS/c1-12-7-8-15(21-2)16-17(12)22-18(19-16)20-10-9-13-5-3-4-6-14(13)11-20/h3-8H,9-11H2,1-2H3
InChIKeyKTKILFPZYUZLLO-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.18
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole (PubChem CID 7110148) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole
PubChem CID7110148
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(C)c2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C18H18N2OS/c1-12-7-8-15(21-2)16-17(12)22-18(19-16)20-10-9-13-5-3-4-6-14(13)11-20/h3-8H,9-11H2,1-2H3
InChIKeyKTKILFPZYUZLLO-UHFFFAOYSA-N
XLogP4.18
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole (CID 7110148) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole is COc1ccc(C)c2sc(N3CCc4ccccc4C3)nc12.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole?
The InChIKey is KTKILFPZYUZLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-7-8-15(21-2)16-17(12)22-18(19-16)20-10-9-13-5-3-4-6-14(13)11-20/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole has a molecular weight of 310.42 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 7110148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).