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

C17H16N2S — CID 79130324

IUPAC4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole
SMILESCc1cccc2sc(C3CNCc4ccccc43)nc12
InChIInChI=1S/C17H16N2S/c1-11-5-4-8-15-16(11)19-17(20-15)14-10-18-9-12-6-2-3-7-13(12)14/h2-8,14,18H,9-10H2,1H3
InChIKeyPESZSFFHKXFEJR-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.84
Rot. Bonds1

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

4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole (PubChem CID 79130324) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole
PubChem CID79130324
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole
SMILESCc1cccc2sc(C3CNCc4ccccc43)nc12
InChIInChI=1S/C17H16N2S/c1-11-5-4-8-15-16(11)19-17(20-15)14-10-18-9-12-6-2-3-7-13(12)14/h2-8,14,18H,9-10H2,1H3
InChIKeyPESZSFFHKXFEJR-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole (CID 79130324) is 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole is Cc1cccc2sc(C3CNCc4ccccc43)nc12.
What is the InChIKey of 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is PESZSFFHKXFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-5-4-8-15-16(11)19-17(20-15)14-10-18-9-12-6-2-3-7-13(12)14/h2-8,14,18H,9-10H2,1H3.
What are the key properties of 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole?
4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole has a molecular weight of 280.40 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 79130324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).