2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole

C19H21N2O2S+ — CID 8786425

IUPAC2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1nc3ccccc3s1)CC2
InChIInChI=1S/C19H20N2O2S/c1-22-16-9-13-7-8-21(11-14(13)10-17(16)23-2)12-19-20-15-5-3-4-6-18(15)24-19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1
InChIKeyCVAWQZRDTZMOJM-UHFFFAOYSA-O
MW341.46 g/mol
LogP2.45
Rot. Bonds4

About 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole (PubChem CID 8786425) has the molecular formula C19H21N2O2S+ and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
PubChem CID8786425
Molecular FormulaC19H21N2O2S+
Molecular Weight341.46 g/mol
Exact Mass341.13
IUPAC Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1nc3ccccc3s1)CC2
InChIInChI=1S/C19H20N2O2S/c1-22-16-9-13-7-8-21(11-14(13)10-17(16)23-2)12-19-20-15-5-3-4-6-18(15)24-19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1
InChIKeyCVAWQZRDTZMOJM-UHFFFAOYSA-O
XLogP2.45
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole with MolForge

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-methylacetamide
CID 8786547
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
CID 135808066
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7444912
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8832764
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8693606
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
CID 1150121
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole (CID 8786425) is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole is COc1cc2c(cc1OC)C[NH+](Cc1nc3ccccc3s1)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole?
The InChIKey is CVAWQZRDTZMOJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O2S/c1-22-16-9-13-7-8-21(11-14(13)10-17(16)23-2)12-19-20-15-5-3-4-6-18(15)24-19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1.
What are the key properties of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole?
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole has a molecular weight of 341.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 8786425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).