2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole

C20H22N2O2S — CID 52906595

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole
SMILESCOc1cc2c(cc1OC)CN(c1nc3c(C)ccc(C)c3s1)CC2
InChIInChI=1S/C20H22N2O2S/c1-12-5-6-13(2)19-18(12)21-20(25-19)22-8-7-14-9-16(23-3)17(24-4)10-15(14)11-22/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyDEPHOIGHDZMGPC-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.49
Rot. Bonds3

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole (PubChem CID 52906595) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole
PubChem CID52906595
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole
SMILESCOc1cc2c(cc1OC)CN(c1nc3c(C)ccc(C)c3s1)CC2
InChIInChI=1S/C20H22N2O2S/c1-12-5-6-13(2)19-18(12)21-20(25-19)22-8-7-14-9-16(23-3)17(24-4)10-15(14)11-22/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyDEPHOIGHDZMGPC-UHFFFAOYSA-N
XLogP4.49
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole with MolForge

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Related Compounds

4-bromo-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 79399735
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,5-dimethyl-1,3-benzothiazole
CID 121083646
7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
CID 121081782
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 155800311
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 30636730
2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16941566
4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 163352758
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941737
6,7-dimethoxy-2-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 99709158

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole (CID 52906595) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole is COc1cc2c(cc1OC)CN(c1nc3c(C)ccc(C)c3s1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole?
The InChIKey is DEPHOIGHDZMGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12-5-6-13(2)19-18(12)21-20(25-19)22-8-7-14-9-16(23-3)17(24-4)10-15(14)11-22/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole has a molecular weight of 354.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 52906595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).