5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole

C12H11F2N3S — CID 71968527

IUPAC5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCc3c(F)cc(F)cc3C2)n1
InChIInChI=1S/C12H11F2N3S/c1-7-15-12(18-16-7)17-3-2-10-8(6-17)4-9(13)5-11(10)14/h4-5H,2-3,6H2,1H3
InChIKeyZVQXXCGEQZCRSZ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.69
Rot. Bonds1

About 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole

5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole (PubChem CID 71968527) has the molecular formula C12H11F2N3S and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole
PubChem CID71968527
Molecular FormulaC12H11F2N3S
Molecular Weight267.30 g/mol
Exact Mass267.06
IUPAC Name5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCc3c(F)cc(F)cc3C2)n1
InChIInChI=1S/C12H11F2N3S/c1-7-15-12(18-16-7)17-3-2-10-8(6-17)4-9(13)5-11(10)14/h4-5H,2-3,6H2,1H3
InChIKeyZVQXXCGEQZCRSZ-UHFFFAOYSA-N
XLogP2.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole (CID 71968527) is 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCc3c(F)cc(F)cc3C2)n1.
What is the InChIKey of 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is ZVQXXCGEQZCRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S/c1-7-15-12(18-16-7)17-3-2-10-8(6-17)4-9(13)5-11(10)14/h4-5H,2-3,6H2,1H3.
What are the key properties of 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 267.30 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 71968527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).