2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one

C20H16Cl2N2O4S — CID 4889668

IUPAC2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/C2CCS(=O)(=O)C2)c(O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H16Cl2N2O4S/c21-16-6-3-7-17(18(16)22)24-19(25)14-5-2-1-4-13(14)15(20(24)26)10-23-12-8-9-29(27,28)11-12/h1-7,10,12,26H,8-9,11H2/b23-10+
InChIKeyLUAWCEWEVOWODZ-AUEPDCJTSA-N
MW451.33 g/mol
LogP3.61
Rot. Bonds3

About 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one

2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 4889668) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID4889668
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Name2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/C2CCS(=O)(=O)C2)c(O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H16Cl2N2O4S/c21-16-6-3-7-17(18(16)22)24-19(25)14-5-2-1-4-13(14)15(20(24)26)10-23-12-8-9-29(27,28)11-12/h1-7,10,12,26H,8-9,11H2/b23-10+
InChIKeyLUAWCEWEVOWODZ-AUEPDCJTSA-N
XLogP3.61
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 4889668) is 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is O=c1c2ccccc2c(/C=N/C2CCS(=O)(=O)C2)c(O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is LUAWCEWEVOWODZ-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c21-16-6-3-7-17(18(16)22)24-19(25)14-5-2-1-4-13(14)15(20(24)26)10-23-12-8-9-29(27,28)11-12/h1-7,10,12,26H,8-9,11H2/b23-10+.
What are the key properties of 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 451.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4889668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).