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

C22H23N3O4S — CID 135465474

IUPAC(2S)-1-benzyl-2-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
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/h4-12,14,19,26H,3,13H2,1-2H3,(H,23,24)/t14?,19-/m0/s1
InChIKeyHQCGBXMJQCNVDM-PKDNWHCCSA-N
MW425.51 g/mol
LogP3.47
Rot. Bonds5

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

(2S)-1-benzyl-2-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135465474) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-1-benzyl-2-butan-2-yl-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-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
PubChem CID135465474
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(2S)-1-benzyl-2-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
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/h4-12,14,19,26H,3,13H2,1-2H3,(H,23,24)/t14?,19-/m0/s1
InChIKeyHQCGBXMJQCNVDM-PKDNWHCCSA-N
XLogP3.47
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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-butan-2-yl-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-butan-2-yl-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-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (CID 135465474) is (2S)-1-benzyl-2-butan-2-yl-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-butan-2-yl-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-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is CCC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-2-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is HQCGBXMJQCNVDM-PKDNWHCCSA-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/h4-12,14,19,26H,3,13H2,1-2H3,(H,23,24)/t14?,19-/m0/s1.
What are the key properties of (2S)-1-benzyl-2-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
(2S)-1-benzyl-2-butan-2-yl-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, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-butan-2-yl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135465474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).