5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C18H15N3O3S2 — CID 70492940

IUPAC5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1ccc(-c2nc(-c3cc(C#N)c(=O)[nH]c3C)cs2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-3-26(23,24)14-6-4-12(5-7-14)18-21-16(10-25-18)15-8-13(9-19)17(22)20-11(15)2/h4-8,10H,3H2,1-2H3,(H,20,22)
InChIKeyPCZZRVNOERGASH-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.14
Rot. Bonds4

About 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 70492940) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID70492940
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1ccc(-c2nc(-c3cc(C#N)c(=O)[nH]c3C)cs2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-3-26(23,24)14-6-4-12(5-7-14)18-21-16(10-25-18)15-8-13(9-19)17(22)20-11(15)2/h4-8,10H,3H2,1-2H3,(H,20,22)
InChIKeyPCZZRVNOERGASH-UHFFFAOYSA-N
XLogP3.14
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 70492940) is 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCS(=O)(=O)c1ccc(-c2nc(-c3cc(C#N)c(=O)[nH]c3C)cs2)cc1.
What is the InChIKey of 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is PCZZRVNOERGASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-3-26(23,24)14-6-4-12(5-7-14)18-21-16(10-25-18)15-8-13(9-19)17(22)20-11(15)2/h4-8,10H,3H2,1-2H3,(H,20,22).
What are the key properties of 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylsulfonylphenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70492940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).