(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione

C22H23N3O4S — CID 10048053

IUPAC(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
SMILESCCC(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-3-14(2)19-20(26)18(22(27)25(19)13-15-9-5-4-6-10-15)21-23-16-11-7-8-12-17(16)30(28,29)24-21/h4-12,14,18-19H,3,13H2,1-2H3,(H,23,24)/t14?,18?,19-/m0/s1
InChIKeyWUQBLMPADJJIFK-FPCQFERPSA-N
MW425.51 g/mol
LogP2.84
Rot. Bonds5

About (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione

(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione (PubChem CID 10048053) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
PubChem CID10048053
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
SMILESCCC(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-3-14(2)19-20(26)18(22(27)25(19)13-15-9-5-4-6-10-15)21-23-16-11-7-8-12-17(16)30(28,29)24-21/h4-12,14,18-19H,3,13H2,1-2H3,(H,23,24)/t14?,18?,19-/m0/s1
InChIKeyWUQBLMPADJJIFK-FPCQFERPSA-N
XLogP2.84
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione with MolForge

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Related Compounds

(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
(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
CID 10389522
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
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)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile
CID 91296712
(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
2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile
CID 10141373
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one
CID 135465468
7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 167948445
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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione?
The IUPAC name of (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione (CID 10048053) is (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione is CCC(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione?
The InChIKey is WUQBLMPADJJIFK-FPCQFERPSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-14(2)19-20(26)18(22(27)25(19)13-15-9-5-4-6-10-15)21-23-16-11-7-8-12-17(16)30(28,29)24-21/h4-12,14,18-19H,3,13H2,1-2H3,(H,23,24)/t14?,18?,19-/m0/s1.
What are the key properties of (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione?
(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione is sourced from PubChem (CID 10048053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).