2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid

C16H16N2O3S — CID 94761073

IUPAC2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H16N2O3S/c19-15(8-14-17-13(10-22-14)7-16(20)21)18-6-5-11-3-1-2-4-12(11)9-18/h1-4,10H,5-9H2,(H,20,21)
InChIKeyURWHDICBTHCJIQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 94761073) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID94761073
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H16N2O3S/c19-15(8-14-17-13(10-22-14)7-16(20)21)18-6-5-11-3-1-2-4-12(11)9-18/h1-4,10H,5-9H2,(H,20,21)
InChIKeyURWHDICBTHCJIQ-UHFFFAOYSA-N
XLogP1.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 166279122
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110648366
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 16881382
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
CID 110648365
2-(2-amino-1,3-thiazol-4-yl)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 62799079
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129307
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680042
2-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 62797097

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid (CID 94761073) is 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(CC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is URWHDICBTHCJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(8-14-17-13(10-22-14)7-16(20)21)18-6-5-11-3-1-2-4-12(11)9-18/h1-4,10H,5-9H2,(H,20,21).
What are the key properties of 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 94761073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).