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

C18H16FN3O4S — CID 135649381

IUPAC1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)cc2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H16FN3O4S/c1-11-15(8-20)17(23)22(14-6-7-27(25,26)10-14)18(24)16(11)9-21-13-4-2-12(19)3-5-13/h2-5,9,14,24H,6-7,10H2,1H3/b21-9+
InChIKeyNPLYBBLQTMYRFY-ZVBGSRNCSA-N
MW389.41 g/mol
LogP1.98
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135649381) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135649381
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)cc2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H16FN3O4S/c1-11-15(8-20)17(23)22(14-6-7-27(25,26)10-14)18(24)16(11)9-21-13-4-2-12(19)3-5-13/h2-5,9,14,24H,6-7,10H2,1H3/b21-9+
InChIKeyNPLYBBLQTMYRFY-ZVBGSRNCSA-N
XLogP1.98
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.98
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 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135649381) is 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(F)cc2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is NPLYBBLQTMYRFY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-11-15(8-20)17(23)22(14-6-7-27(25,26)10-14)18(24)16(11)9-21-13-4-2-12(19)3-5-13/h2-5,9,14,24H,6-7,10H2,1H3/b21-9+.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 389.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135649381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).