(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one

C24H34N2O6S2 — CID 135874111

IUPAC(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C
InChIInChI=1S/C24H34N2O6S2/c1-23(2,3)12-13-26-21(24(4,5)6)19(27)17(22(26)28)18-16-10-8-9-15(11-14-33(7,29)30)20(16)34(31,32)25-18/h8-10,21,27H,11-14H2,1-7H3/t21-/m1/s1
InChIKeyFXVFOBUGUREBCJ-OAQYLSRUSA-N
MW510.68 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one

(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one (PubChem CID 135874111) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one
PubChem CID135874111
Molecular FormulaC24H34N2O6S2
Molecular Weight510.68 g/mol
Exact Mass510.19
IUPAC Name(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C
InChIInChI=1S/C24H34N2O6S2/c1-23(2,3)12-13-26-21(24(4,5)6)19(27)17(22(26)28)18-16-10-8-9-15(11-14-33(7,29)30)20(16)34(31,32)25-18/h8-10,21,27H,11-14H2,1-7H3/t21-/m1/s1
InChIKeyFXVFOBUGUREBCJ-OAQYLSRUSA-N
XLogP3.27
TPSA121.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one (CID 135874111) is (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one is CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one?
The InChIKey is FXVFOBUGUREBCJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H34N2O6S2/c1-23(2,3)12-13-26-21(24(4,5)6)19(27)17(22(26)28)18-16-10-8-9-15(11-14-33(7,29)30)20(16)34(31,32)25-18/h8-10,21,27H,11-14H2,1-7H3/t21-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one?
(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one has a molecular weight of 510.68 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 135874111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).