3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione

C13H9ClN2O2S — CID 60746776

IUPAC3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C13H9ClN2O2S/c14-12-9(6-16-11(17)7-19-13(16)18)5-8-3-1-2-4-10(8)15-12/h1-5H,6-7H2
InChIKeyMLOUMBMIOQDZGE-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.08
Rot. Bonds2

About 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione

3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 60746776) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID60746776
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Name3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C13H9ClN2O2S/c14-12-9(6-16-11(17)7-19-13(16)18)5-8-3-1-2-4-10(8)15-12/h1-5H,6-7H2
InChIKeyMLOUMBMIOQDZGE-UHFFFAOYSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 60746776) is 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MLOUMBMIOQDZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c14-12-9(6-16-11(17)7-19-13(16)18)5-8-3-1-2-4-10(8)15-12/h1-5H,6-7H2.
What are the key properties of 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 292.75 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 60746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).