(2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one

C22H23N3O4S — CID 135465467

IUPAC(2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-22(2,3)19-18(26)17(21(27)25(19)13-14-9-5-4-6-10-14)20-23-15-11-7-8-12-16(15)30(28,29)24-20/h4-12,19,26H,13H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyWZZNOPQMGHCWKR-LJQANCHMSA-N
MW425.51 g/mol
LogP3.47
Rot. Bonds3

About (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one

(2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135465467) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
PubChem CID135465467
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-22(2,3)19-18(26)17(21(27)25(19)13-14-9-5-4-6-10-14)20-23-15-11-7-8-12-16(15)30(28,29)24-20/h4-12,19,26H,13H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyWZZNOPQMGHCWKR-LJQANCHMSA-N
XLogP3.47
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (CID 135465467) is (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is WZZNOPQMGHCWKR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-22(2,3)19-18(26)17(21(27)25(19)13-14-9-5-4-6-10-14)20-23-15-11-7-8-12-16(15)30(28,29)24-20/h4-12,19,26H,13H2,1-3H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
(2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 425.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135465467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).