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

C18H16ClN3O4S — CID 135649391

IUPAC5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccccc2Cl)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H16ClN3O4S/c1-11-13(8-20)17(23)22(12-6-7-27(25,26)10-12)18(24)14(11)9-21-16-5-3-2-4-15(16)19/h2-5,9,12,24H,6-7,10H2,1H3/b21-9+
InChIKeyLWKNQGDXYWGFOQ-ZVBGSRNCSA-N
MW405.86 g/mol
LogP2.50
Rot. Bonds3

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

5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135649391) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135649391
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccccc2Cl)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H16ClN3O4S/c1-11-13(8-20)17(23)22(12-6-7-27(25,26)10-12)18(24)14(11)9-21-16-5-3-2-4-15(16)19/h2-5,9,12,24H,6-7,10H2,1H3/b21-9+
InChIKeyLWKNQGDXYWGFOQ-ZVBGSRNCSA-N
XLogP2.50
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135649391) is 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccccc2Cl)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is LWKNQGDXYWGFOQ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-11-13(8-20)17(23)22(12-6-7-27(25,26)10-12)18(24)14(11)9-21-16-5-3-2-4-15(16)19/h2-5,9,12,24H,6-7,10H2,1H3/b21-9+.
What are the key properties of 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 405.86 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135649391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).