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

C18H16ClN3O4S — CID 135933753

IUPAC5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(Cl)c2)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H16ClN3O4S/c1-11-15(8-20)17(23)22(14-5-6-27(25,26)10-14)18(24)16(11)9-21-13-4-2-3-12(19)7-13/h2-4,7,9,14,24H,5-6,10H2,1H3/b21-9+/t14-/m1/s1
InChIKeyQHCPYNQAKIMNQJ-SCDDIDHTSA-N
MW405.86 g/mol
LogP2.50
Rot. Bonds3

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

5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135933753) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135933753
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(Cl)c2)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H16ClN3O4S/c1-11-15(8-20)17(23)22(14-5-6-27(25,26)10-14)18(24)16(11)9-21-13-4-2-3-12(19)7-13/h2-4,7,9,14,24H,5-6,10H2,1H3/b21-9+/t14-/m1/s1
InChIKeyQHCPYNQAKIMNQJ-SCDDIDHTSA-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-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135933753) is 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2cccc(Cl)c2)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is QHCPYNQAKIMNQJ-SCDDIDHTSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-11-15(8-20)17(23)22(14-5-6-27(25,26)10-14)18(24)16(11)9-21-13-4-2-3-12(19)7-13/h2-4,7,9,14,24H,5-6,10H2,1H3/b21-9+/t14-/m1/s1.
What are the key properties of 5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-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-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135933753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).