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

C18H15F2N3O4S — CID 135649404

IUPAC5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)c(F)c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H15F2N3O4S/c1-10-13(7-21)17(24)23(12-4-5-28(26,27)9-12)18(25)14(10)8-22-11-2-3-15(19)16(20)6-11/h2-3,6,8,12,25H,4-5,9H2,1H3/b22-8+
InChIKeyPHOBXQSFQUSSRI-GZIVZEMBSA-N
MW407.40 g/mol
LogP2.12
Rot. Bonds3

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

5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135649404) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135649404
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)c(F)c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H15F2N3O4S/c1-10-13(7-21)17(24)23(12-4-5-28(26,27)9-12)18(25)14(10)8-22-11-2-3-15(19)16(20)6-11/h2-3,6,8,12,25H,4-5,9H2,1H3/b22-8+
InChIKeyPHOBXQSFQUSSRI-GZIVZEMBSA-N
XLogP2.12
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.12
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-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135649404) is 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(F)c(F)c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is PHOBXQSFQUSSRI-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-10-13(7-21)17(24)23(12-4-5-28(26,27)9-12)18(25)14(10)8-22-11-2-3-15(19)16(20)6-11/h2-3,6,8,12,25H,4-5,9H2,1H3/b22-8+.
What are the key properties of 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135649404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).