3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H20N2O4S — CID 55632813

IUPAC3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc2c1N(C(=O)c1cccc(CN3C(=O)CSC3=O)c1)CCC2
InChIInChI=1S/C21H20N2O4S/c1-27-17-9-3-6-15-8-4-10-22(19(15)17)20(25)16-7-2-5-14(11-16)12-23-18(24)13-28-21(23)26/h2-3,5-7,9,11H,4,8,10,12-13H2,1H3
InChIKeyLIICBEIQFIUNBW-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.48
Rot. Bonds4

About 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 55632813) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID55632813
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc2c1N(C(=O)c1cccc(CN3C(=O)CSC3=O)c1)CCC2
InChIInChI=1S/C21H20N2O4S/c1-27-17-9-3-6-15-8-4-10-22(19(15)17)20(25)16-7-2-5-14(11-16)12-23-18(24)13-28-21(23)26/h2-3,5-7,9,11H,4,8,10,12-13H2,1H3
InChIKeyLIICBEIQFIUNBW-UHFFFAOYSA-N
XLogP3.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

3-[[3-(6-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 55674090
(3,4-dimethoxyphenyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17234056
(4-aminophenyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60951513
3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 55542816
3-bromo-N-[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 112832703
2-bromo-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 63681436
3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 119490977
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36806818
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 119570514
(7-chloro-1,3-benzodioxol-5-yl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55600286
(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 78843598
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 55632813) is 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1cccc2c1N(C(=O)c1cccc(CN3C(=O)CSC3=O)c1)CCC2.
What is the InChIKey of 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LIICBEIQFIUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-27-17-9-3-6-15-8-4-10-22(19(15)17)20(25)16-7-2-5-14(11-16)12-23-18(24)13-28-21(23)26/h2-3,5-7,9,11H,4,8,10,12-13H2,1H3.
What are the key properties of 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 55632813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).