3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone

C13H12N2OS — CID 55144583

IUPAC3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCc2ccccc2C1
InChIInChI=1S/C13H12N2OS/c16-13(12-8-17-9-14-12)15-6-5-10-3-1-2-4-11(10)7-15/h1-4,8-9H,5-7H2
InChIKeyGJKKLEYGFHTYQE-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.34
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone (PubChem CID 55144583) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone
PubChem CID55144583
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCc2ccccc2C1
InChIInChI=1S/C13H12N2OS/c16-13(12-8-17-9-14-12)15-6-5-10-3-1-2-4-11(10)7-15/h1-4,8-9H,5-7H2
InChIKeyGJKKLEYGFHTYQE-UHFFFAOYSA-N
XLogP2.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone (CID 55144583) is 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone?
The InChIKey is GJKKLEYGFHTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-13(12-8-17-9-14-12)15-6-5-10-3-1-2-4-11(10)7-15/h1-4,8-9H,5-7H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone has a molecular weight of 244.32 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 55144583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).