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

C19H19N3O5S — CID 136792490

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(O)ccc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C19H19N3O5S/c1-11-7-14(23)3-4-17(11)21-9-16-12(2)15(8-20)18(24)22(19(16)25)13-5-6-28(26,27)10-13/h3-4,7,9,13,23,25H,5-6,10H2,1-2H3/b21-9+/t13-/m1/s1
InChIKeyWYVKZEALNGLPIW-FCQRQVBFSA-N
MW401.44 g/mol
LogP1.86
Rot. Bonds3

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

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 136792490) 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-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID136792490
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(O)ccc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C19H19N3O5S/c1-11-7-14(23)3-4-17(11)21-9-16-12(2)15(8-20)18(24)22(19(16)25)13-5-6-28(26,27)10-13/h3-4,7,9,13,23,25H,5-6,10H2,1-2H3/b21-9+/t13-/m1/s1
InChIKeyWYVKZEALNGLPIW-FCQRQVBFSA-N
XLogP1.86
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792456
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
5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792462
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
5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718380
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668900
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 136752482
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-[(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
5-[(4-chlorophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669111
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653007

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 136792490) is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(O)ccc1/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-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is WYVKZEALNGLPIW-FCQRQVBFSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-11-7-14(23)3-4-17(11)21-9-16-12(2)15(8-20)18(24)22(19(16)25)13-5-6-28(26,27)10-13/h3-4,7,9,13,23,25H,5-6,10H2,1-2H3/b21-9+/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 401.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 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-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 136792490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).