1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile

C19H19N3O5S — CID 136792456

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccccc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C19H19N3O5S/c1-12-14(9-20)18(23)22(13-7-8-28(25,26)11-13)19(24)15(12)10-21-16-5-3-4-6-17(16)27-2/h3-6,10,13,24H,7-8,11H2,1-2H3/b21-10+/t13-/m1/s1
InChIKeyTUQZSOAJWIDOKW-WVISFHDSSA-N
MW401.44 g/mol
LogP1.85
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 136792456) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID136792456
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccccc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C19H19N3O5S/c1-12-14(9-20)18(23)22(13-7-8-28(25,26)11-13)19(24)15(12)10-21-16-5-3-4-6-17(16)27-2/h3-6,10,13,24H,7-8,11H2,1-2H3/b21-10+/t13-/m1/s1
InChIKeyTUQZSOAJWIDOKW-WVISFHDSSA-N
XLogP1.85
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792462
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792490
methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
CID 136815507
4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
CID 136790716
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043
5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718380
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135669049
5-[(2-bromophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668752
1-cyclopentyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668565
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 136718387
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668731
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 136792456) is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile is COc1ccccc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is TUQZSOAJWIDOKW-WVISFHDSSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-14(9-20)18(23)22(13-7-8-28(25,26)11-13)19(24)15(12)10-21-16-5-3-4-6-17(16)27-2/h3-6,10,13,24H,7-8,11H2,1-2H3/b21-10+/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 401.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 136792456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).