3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole

C21H21FN2S — CID 138617290

IUPAC3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
SMILESCc1cccc2c(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)snc12
InChIInChI=1S/C21H21FN2S/c1-12-8-6-10-14-17(12)24-25-19(14)18-13-9-7-11-15(22)16(13)20(2,3)21(4,5)23-18/h6-11H,1-5H3
InChIKeyJBANPVPUEFWGBS-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.65
Rot. Bonds1

About 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole

3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole (PubChem CID 138617290) has the molecular formula C21H21FN2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole.

Molecular Properties

Compound Name3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
PubChem CID138617290
Molecular FormulaC21H21FN2S
Molecular Weight352.48 g/mol
Exact Mass352.14
IUPAC Name3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
SMILESCc1cccc2c(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)snc12
InChIInChI=1S/C21H21FN2S/c1-12-8-6-10-14-17(12)24-25-19(14)18-13-9-7-11-15(22)16(13)20(2,3)21(4,5)23-18/h6-11H,1-5H3
InChIKeyJBANPVPUEFWGBS-UHFFFAOYSA-N
XLogP5.65
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline
CID 123197246
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
5-fluoro-3,3,4,4-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 135306228
5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 141337227

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole?
The IUPAC name of 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole (CID 138617290) is 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole.
What is the SMILES notation for 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole?
The canonical SMILES for 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole is Cc1cccc2c(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)snc12.
What is the InChIKey of 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole?
The InChIKey is JBANPVPUEFWGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2S/c1-12-8-6-10-14-17(12)24-25-19(14)18-13-9-7-11-15(22)16(13)20(2,3)21(4,5)23-18/h6-11H,1-5H3.
What are the key properties of 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole?
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole has a molecular weight of 352.48 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole is sourced from PubChem (CID 138617290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).