3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one

C18H23N3O4S — CID 135465446

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)C1(C)C
InChIInChI=1S/C18H23N3O4S/c1-11(2)9-10-21-17(23)14(15(22)18(21,3)4)16-19-12-7-5-6-8-13(12)26(24,25)20-16/h5-8,11,22H,9-10H2,1-4H3,(H,19,20)
InChIKeyHENDQFWOWBBTAQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.68
Rot. Bonds4

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one (PubChem CID 135465446) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one
PubChem CID135465446
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)C1(C)C
InChIInChI=1S/C18H23N3O4S/c1-11(2)9-10-21-17(23)14(15(22)18(21,3)4)16-19-12-7-5-6-8-13(12)26(24,25)20-16/h5-8,11,22H,9-10H2,1-4H3,(H,19,20)
InChIKeyHENDQFWOWBBTAQ-UHFFFAOYSA-N
XLogP2.68
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one (CID 135465446) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)C1(C)C.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one?
The InChIKey is HENDQFWOWBBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11(2)9-10-21-17(23)14(15(22)18(21,3)4)16-19-12-7-5-6-8-13(12)26(24,25)20-16/h5-8,11,22H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one has a molecular weight of 377.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one is sourced from PubChem (CID 135465446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).