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

C20H25N3O4S — CID 135465469

IUPAC(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-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)N1CCC1CC1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)17-16(24)15(19(25)23(17)11-10-12-8-9-12)18-21-13-6-4-5-7-14(13)28(26,27)22-18/h4-7,12,17,24H,8-11H2,1-3H3,(H,21,22)/t17-/m1/s1
InChIKeyAAXZBUMGNKPFPI-QGZVFWFLSA-N
MW403.50 g/mol
LogP3.07
Rot. Bonds4

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

(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135465469) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
PubChem CID135465469
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-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)N1CCC1CC1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)17-16(24)15(19(25)23(17)11-10-12-8-9-12)18-21-13-6-4-5-7-14(13)28(26,27)22-18/h4-7,12,17,24H,8-11H2,1-3H3,(H,21,22)/t17-/m1/s1
InChIKeyAAXZBUMGNKPFPI-QGZVFWFLSA-N
XLogP3.07
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-1-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (CID 135465469) is (2S)-2-tert-butyl-1-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-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)N1CCC1CC1.
What is the InChIKey of (2S)-2-tert-butyl-1-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is AAXZBUMGNKPFPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)17-16(24)15(19(25)23(17)11-10-12-8-9-12)18-21-13-6-4-5-7-14(13)28(26,27)22-18/h4-7,12,17,24H,8-11H2,1-3H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 403.50 g/mol, XLogP of 3.07, 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-1-(2-cyclopropylethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).