4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one

C13H12F2N2O2S — CID 71974263

IUPAC4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2CCc3c(F)ccc(F)c3C2)CS1
InChIInChI=1S/C13H12F2N2O2S/c14-9-1-2-10(15)8-5-17(4-3-7(8)9)12(18)11-6-20-13(19)16-11/h1-2,11H,3-6H2,(H,16,19)
InChIKeyDECZMNVUZOAAOZ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.67
Rot. Bonds1

About 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one

4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one (PubChem CID 71974263) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one
PubChem CID71974263
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2CCc3c(F)ccc(F)c3C2)CS1
InChIInChI=1S/C13H12F2N2O2S/c14-9-1-2-10(15)8-5-17(4-3-7(8)9)12(18)11-6-20-13(19)16-11/h1-2,11H,3-6H2,(H,16,19)
InChIKeyDECZMNVUZOAAOZ-UHFFFAOYSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorobenzoyl)piperidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 102558711
1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylic acid
CID 28789368
(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 146146589
(4R)-4-(3-aminopyrrolidine-1-carbonyl)-1,3-thiazolidin-2-one;hydrochloride
CID 119483069
2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86778686
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120795779
1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918403
(4S)-4-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1,3-thiazolidin-2-one
CID 124505944
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
(4R)-4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 119520526
(4R)-4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 119486878
4-methyl-1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylic acid
CID 63123107

Frequently Asked Questions

What is the IUPAC name of 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one?
The IUPAC name of 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one (CID 71974263) is 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one is O=C1NC(C(=O)N2CCc3c(F)ccc(F)c3C2)CS1.
What is the InChIKey of 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one?
The InChIKey is DECZMNVUZOAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-9-1-2-10(15)8-5-17(4-3-7(8)9)12(18)11-6-20-13(19)16-11/h1-2,11H,3-6H2,(H,16,19).
What are the key properties of 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one?
4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one has a molecular weight of 298.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 71974263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).