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

C21H29N3O4S — CID 135465453

IUPAC(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIInChI=1S/C21H29N3O4S/c1-20(2,3)11-12-24-17(21(4,5)6)16(25)15(19(24)26)18-22-13-9-7-8-10-14(13)29(27,28)23-18/h7-10,17,25H,11-12H2,1-6H3,(H,22,23)/t17-/m1/s1
InChIKeyOWMOMAZQUXMQMO-QGZVFWFLSA-N
MW419.55 g/mol
LogP3.70
Rot. Bonds3

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

(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135465453) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
PubChem CID135465453
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIInChI=1S/C21H29N3O4S/c1-20(2,3)11-12-24-17(21(4,5)6)16(25)15(19(24)26)18-22-13-9-7-8-10-14(13)29(27,28)23-18/h7-10,17,25H,11-12H2,1-6H3,(H,22,23)/t17-/m1/s1
InChIKeyOWMOMAZQUXMQMO-QGZVFWFLSA-N
XLogP3.70
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-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)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (CID 135465453) is (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is OWMOMAZQUXMQMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-20(2,3)11-12-24-17(21(4,5)6)16(25)15(19(24)26)18-22-13-9-7-8-10-14(13)29(27,28)23-18/h7-10,17,25H,11-12H2,1-6H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 419.55 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135465453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).