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

C13H15NO4S — CID 67243252

IUPAC2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-2-3-9-14-13(16)11(15)12(19(14,17)18)10-7-5-4-6-8-10/h4-8,15H,2-3,9H2,1H3
InChIKeyIBXKRRWILFPBSG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.89
Rot. Bonds4

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

2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 67243252) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID67243252
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-2-3-9-14-13(16)11(15)12(19(14,17)18)10-7-5-4-6-8-10/h4-8,15H,2-3,9H2,1H3
InChIKeyIBXKRRWILFPBSG-UHFFFAOYSA-N
XLogP1.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-methyl-5-(4-methylphenyl)-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetic acid
CID 3242875
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-(4-Methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid
CID 45106365
2-Ethyl-4-hydroxy-5-[4-(trifluoromethyl)phenyl]isothiazol-3(2H)-one 1,1-dioxide
CID 68661688
2-Ethyl-4-hydroxy-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
CID 69503870
Potassium;2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one;2-methylpropan-2-olate
CID 161202988
2-benzyl-4-hydroxy-5-phenyl-3(2H)-isothiazolone 1,1-dioxide
CID 1201965
4-Hydroxy-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one
CID 20472417
4-hydroxy-1-methyl-3-phenyl-2H-pyrrol-5-one
CID 20574335
1-Ethyl-3-hydroxy-4-phenyl-3-pyrrolin-2-one
CID 20574348
1-n-Butyl-3-hydroxy-4-phenyl-3-pyrrolin-2-one
CID 20574360

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 67243252) is 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CCCCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is IBXKRRWILFPBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-3-9-14-13(16)11(15)12(19(14,17)18)10-7-5-4-6-8-10/h4-8,15H,2-3,9H2,1H3.
What are the key properties of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 281.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 67243252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).