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

C22H22N2O4S — CID 4891276

IUPAC2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/C3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C22H22N2O4S/c1-14-7-8-17(11-15(14)2)24-21(25)19-6-4-3-5-18(19)20(22(24)26)12-23-16-9-10-29(27,28)13-16/h3-8,11-12,16,26H,9-10,13H2,1-2H3/b23-12+
InChIKeyBZUBDVQQKQGVOB-FSJBWODESA-N
MW410.50 g/mol
LogP2.92
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 4891276) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID4891276
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/C3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C22H22N2O4S/c1-14-7-8-17(11-15(14)2)24-21(25)19-6-4-3-5-18(19)20(22(24)26)12-23-16-9-10-29(27,28)13-16/h3-8,11-12,16,26H,9-10,13H2,1-2H3/b23-12+
InChIKeyBZUBDVQQKQGVOB-FSJBWODESA-N
XLogP2.92
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 4891276) is 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is Cc1ccc(-n2c(O)c(/C=N/C3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is BZUBDVQQKQGVOB-FSJBWODESA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-7-8-17(11-15(14)2)24-21(25)19-6-4-3-5-18(19)20(22(24)26)12-23-16-9-10-29(27,28)13-16/h3-8,11-12,16,26H,9-10,13H2,1-2H3/b23-12+.
What are the key properties of 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 410.50 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4891276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).