3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one

C20H20N2O4S2 — CID 10387203

IUPAC3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one
SMILESCCC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1CC
InChIInChI=1S/C20H20N2O4S2/c1-3-16-14(18(23)4-2)10-15(20(24)22-16)17-11-27-19(21-17)12-28(25,26)13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyGLICIRSPNGJGCE-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.63
Rot. Bonds7

About 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one

3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one (PubChem CID 10387203) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one
PubChem CID10387203
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one
SMILESCCC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1CC
InChIInChI=1S/C20H20N2O4S2/c1-3-16-14(18(23)4-2)10-15(20(24)22-16)17-11-27-19(21-17)12-28(25,26)13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyGLICIRSPNGJGCE-UHFFFAOYSA-N
XLogP3.63
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one?
The IUPAC name of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one (CID 10387203) is 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one?
The canonical SMILES for 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one is CCC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1CC.
What is the InChIKey of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one?
The InChIKey is GLICIRSPNGJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-3-16-14(18(23)4-2)10-15(20(24)22-16)17-11-27-19(21-17)12-28(25,26)13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3,(H,22,24).
What are the key properties of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one?
3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-6-ethyl-5-propanoyl-1H-pyridin-2-one is sourced from PubChem (CID 10387203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).