(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione

C24H20N4O4S — CID 10389522

IUPAC(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
SMILESO=C1C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2ccncc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C24H20N4O4S/c29-22-19(14-16-6-2-1-3-7-16)28(15-17-10-12-25-13-11-17)24(30)21(22)23-26-18-8-4-5-9-20(18)33(31,32)27-23/h1-13,19,21H,14-15H2,(H,26,27)/t19-,21?/m0/s1
InChIKeyJEHJGCVGOSWTKK-ZQRQZVKFSA-N
MW460.52 g/mol
LogP2.43
Rot. Bonds5

About (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione

(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione (PubChem CID 10389522) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
PubChem CID10389522
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
SMILESO=C1C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2ccncc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C24H20N4O4S/c29-22-19(14-16-6-2-1-3-7-16)28(15-17-10-12-25-13-11-17)24(30)21(22)23-26-18-8-4-5-9-20(18)33(31,32)27-23/h1-13,19,21H,14-15H2,(H,26,27)/t19-,21?/m0/s1
InChIKeyJEHJGCVGOSWTKK-ZQRQZVKFSA-N
XLogP2.43
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione with MolForge

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Related Compounds

(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
CID 10048053
(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
CID 10004872
(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
CID 10025872
N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91291443
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one
CID 135474692
3-(1-benzylpyrazol-4-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92575020
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 110225272
(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91065424
1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,7-naphthyridin-2-one
CID 135525376
N-[3-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91500228
4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione
CID 10075709

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione?
The IUPAC name of (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione (CID 10389522) is (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione is O=C1C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2ccncc2)[C@H]1Cc1ccccc1.
What is the InChIKey of (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione?
The InChIKey is JEHJGCVGOSWTKK-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H20N4O4S/c29-22-19(14-16-6-2-1-3-7-16)28(15-17-10-12-25-13-11-17)24(30)21(22)23-26-18-8-4-5-9-20(18)33(31,32)27-23/h1-13,19,21H,14-15H2,(H,26,27)/t19-,21?/m0/s1.
What are the key properties of (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione?
(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione has a molecular weight of 460.52 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 10389522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).