4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C21H17F3N2O4S — CID 4889344

IUPAC4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/C2CCS(=O)(=O)C2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)13-4-3-5-15(10-13)26-19(27)17-7-2-1-6-16(17)18(20(26)28)11-25-14-8-9-31(29,30)12-14/h1-7,10-11,14,28H,8-9,12H2/b25-11+
InChIKeyXVFVDBMLUWEIGL-OPEKNORGSA-N
MW450.44 g/mol
LogP3.32
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 4889344) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID4889344
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/C2CCS(=O)(=O)C2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)13-4-3-5-15(10-13)26-19(27)17-7-2-1-6-16(17)18(20(26)28)11-25-14-8-9-31(29,30)12-14/h1-7,10-11,14,28H,8-9,12H2/b25-11+
InChIKeyXVFVDBMLUWEIGL-OPEKNORGSA-N
XLogP3.32
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135880255
2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4889668
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
CID 136700653
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4051341

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 4889344) is 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/C2CCS(=O)(=O)C2)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is XVFVDBMLUWEIGL-OPEKNORGSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c22-21(23,24)13-4-3-5-15(10-13)26-19(27)17-7-2-1-6-16(17)18(20(26)28)11-25-14-8-9-31(29,30)12-14/h1-7,10-11,14,28H,8-9,12H2/b25-11+.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 450.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 4889344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).