2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one

C21H16ClF3N2O4S — CID 135880255

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/[C@H]2CCS(=O)(=O)C2)c(O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H16ClF3N2O4S/c22-17-6-5-12(21(23,24)25)9-18(17)27-19(28)15-4-2-1-3-14(15)16(20(27)29)10-26-13-7-8-32(30,31)11-13/h1-6,9-10,13,29H,7-8,11H2/b26-10+/t13-/m0/s1
InChIKeyRVJANBNAAGVUIA-GZYRGAMJSA-N
MW484.88 g/mol
LogP3.97
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one

2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 135880255) has the molecular formula C21H16ClF3N2O4S and a molecular weight of 484.88 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID135880255
Molecular FormulaC21H16ClF3N2O4S
Molecular Weight484.88 g/mol
Exact Mass484.05
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/[C@H]2CCS(=O)(=O)C2)c(O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H16ClF3N2O4S/c22-17-6-5-12(21(23,24)25)9-18(17)27-19(28)15-4-2-1-3-14(15)16(20(27)29)10-26-13-7-8-32(30,31)11-13/h1-6,9-10,13,29H,7-8,11H2/b26-10+/t13-/m0/s1
InChIKeyRVJANBNAAGVUIA-GZYRGAMJSA-N
XLogP3.97
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 53.97
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

4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4889344
2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4889668
2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one
CID 4885796
4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
CID 136700653
4-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320257
N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
CID 135709344
2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
CID 5150731
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2398465
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylquinazolin-4-one;hydrochloride
CID 24845750
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3279547

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one (CID 135880255) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one is O=c1c2ccccc2c(/C=N/[C@H]2CCS(=O)(=O)C2)c(O)n1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is RVJANBNAAGVUIA-GZYRGAMJSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S/c22-17-6-5-12(21(23,24)25)9-18(17)27-19(28)15-4-2-1-3-14(15)16(20(27)29)10-26-13-7-8-32(30,31)11-13/h1-6,9-10,13,29H,7-8,11H2/b26-10+/t13-/m0/s1.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one?
2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 484.88 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 135880255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).