5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole

C17H16N2S — CID 43305030

IUPAC5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
SMILESCc1ccc2sc(C3Cc4ccccc4CN3)nc2c1
InChIInChI=1S/C17H16N2S/c1-11-6-7-16-14(8-11)19-17(20-16)15-9-12-4-2-3-5-13(12)10-18-15/h2-8,15,18H,9-10H2,1H3
InChIKeyLNWDFGGXJDBVDG-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.99
Rot. Bonds1

About 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole

5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole (PubChem CID 43305030) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
PubChem CID43305030
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
SMILESCc1ccc2sc(C3Cc4ccccc4CN3)nc2c1
InChIInChI=1S/C17H16N2S/c1-11-6-7-16-14(8-11)19-17(20-16)15-9-12-4-2-3-5-13(12)10-18-15/h2-8,15,18H,9-10H2,1H3
InChIKeyLNWDFGGXJDBVDG-UHFFFAOYSA-N
XLogP3.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
CID 79128855
6-methoxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
CID 79516873
5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole
CID 65263305
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104896049
4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
CID 79215836
(3R)-7-methyl-3-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101369322
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62336192
6-methyl-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzothiazole
CID 106902598
(3R)-3-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104915604
4-methyl-2-pyrazin-2-yl-5-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazol-4-yl]-1,3-thiazole
CID 134081954
3-(1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 43325770

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole (CID 43305030) is 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole is Cc1ccc2sc(C3Cc4ccccc4CN3)nc2c1.
What is the InChIKey of 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
The InChIKey is LNWDFGGXJDBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-6-7-16-14(8-11)19-17(20-16)15-9-12-4-2-3-5-13(12)10-18-15/h2-8,15,18H,9-10H2,1H3.
What are the key properties of 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole has a molecular weight of 280.40 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 43305030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).