2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C13H15NO4S — CID 67243180

IUPAC2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(O)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-13(2,3)14-12(16)10(15)11(19(14,17)18)9-7-5-4-6-8-9/h4-8,15H,1-3H3
InChIKeyXBPZWUJGVDABSG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.88
Rot. Bonds1

About 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 67243180) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID67243180
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(O)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-13(2,3)14-12(16)10(15)11(19(14,17)18)9-7-5-4-6-8-9/h4-8,15H,1-3H3
InChIKeyXBPZWUJGVDABSG-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Tert-butyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 143032987
2-Tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one
CID 16717602
3(2H)-Isothiazolone, 4-hydroxy-5-phenyl-, 1,1-dioxide
CID 685539
4-Hydroxy-2-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 13186358
2-Ethyl-4-hydroxy-5-[4-(trifluoromethyl)phenyl]isothiazol-3(2H)-one 1,1-dioxide
CID 68661688
2,3,3-Trimethyl-1,1-dioxo-5-phenyl-1,2-thiazol-4-ol
CID 134891619
5-(3-Fluorophenyl)-4-hydroxy-1,1-dioxo-1,2-thiazol-3-one
CID 172410454
5-(3,5-Diethylphenyl)-4-hydroxy-1,1-dioxo-1,2-thiazol-3-one
CID 20472412
4-Hydroxy-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one
CID 20472417
4-Hydroxy-2-isopropyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide
CID 67242125
2-Ethyl-4-hydroxy-5-phenylisothiazol-3(2H)-one 1,1-dioxide
CID 67242273
2-tert-Butyl-4-chloro-5-phenylisothiazol-3(2H)-one 1,1-dioxide
CID 67242627

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 67243180) is 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(O)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is XBPZWUJGVDABSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-13(2,3)14-12(16)10(15)11(19(14,17)18)9-7-5-4-6-8-9/h4-8,15H,1-3H3.
What are the key properties of 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 281.33 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 67243180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).