5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one

C21H20N2O4S2 — CID 155531183

IUPAC5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1=O
InChIInChI=1S/C21H20N2O4S2/c1-21(2,3)23-20(24)13-19(28(23)25)17-14-22(18-12-8-7-11-16(17)18)29(26,27)15-9-5-4-6-10-15/h4-14H,1-3H3
InChIKeyIONYSPGVHWASTK-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.52
Rot. Bonds3

About 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one

5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one (PubChem CID 155531183) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
PubChem CID155531183
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1=O
InChIInChI=1S/C21H20N2O4S2/c1-21(2,3)23-20(24)13-19(28(23)25)17-14-22(18-12-8-7-11-16(17)18)29(26,27)15-9-5-4-6-10-15/h4-14H,1-3H3
InChIKeyIONYSPGVHWASTK-UHFFFAOYSA-N
XLogP3.52
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one (CID 155531183) is 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1=O.
What is the InChIKey of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one?
The InChIKey is IONYSPGVHWASTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-21(2,3)23-20(24)13-19(28(23)25)17-14-22(18-12-8-7-11-16(17)18)29(26,27)15-9-5-4-6-10-15/h4-14H,1-3H3.
What are the key properties of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one?
5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one has a molecular weight of 428.54 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 155531183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).