3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C14H14N2O3S — CID 647372

IUPAC3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H14N2O3S/c17-12(8-16-13(18)9-20-14(16)19)15-6-5-10-3-1-2-4-11(10)7-15/h1-4H,5-9H2
InChIKeyQLDKXRHHYSPMQK-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.27
Rot. Bonds2

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 647372) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID647372
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H14N2O3S/c17-12(8-16-13(18)9-20-14(16)19)15-6-5-10-3-1-2-4-11(10)7-15/h1-4H,5-9H2
InChIKeyQLDKXRHHYSPMQK-UHFFFAOYSA-N
XLogP1.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 647372) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QLDKXRHHYSPMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-12(8-16-13(18)9-20-14(16)19)15-6-5-10-3-1-2-4-11(10)7-15/h1-4H,5-9H2.
What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 290.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 647372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).