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

C20H27N3O4S — CID 135465452

IUPAC(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIInChI=1S/C20H27N3O4S/c1-12(2)10-11-23-17(20(3,4)5)16(24)15(19(23)25)18-21-13-8-6-7-9-14(13)28(26,27)22-18/h6-9,12,17,24H,10-11H2,1-5H3,(H,21,22)/t17-/m1/s1
InChIKeyYCBGRLLUXMFKAM-QGZVFWFLSA-N
MW405.52 g/mol
LogP3.31
Rot. Bonds4

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

(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 135465452) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID135465452
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIInChI=1S/C20H27N3O4S/c1-12(2)10-11-23-17(20(3,4)5)16(24)15(19(23)25)18-21-13-8-6-7-9-14(13)28(26,27)22-18/h6-9,12,17,24H,10-11H2,1-5H3,(H,21,22)/t17-/m1/s1
InChIKeyYCBGRLLUXMFKAM-QGZVFWFLSA-N
XLogP3.31
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 135465452) is (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one is CC(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-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is YCBGRLLUXMFKAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-12(2)10-11-23-17(20(3,4)5)16(24)15(19(23)25)18-21-13-8-6-7-9-14(13)28(26,27)22-18/h6-9,12,17,24H,10-11H2,1-5H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 405.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 135465452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).