2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one

C12H10F3NO4S — CID 68661688

IUPAC2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
SMILESCCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C12H10F3NO4S/c1-2-16-11(18)9(17)10(21(16,19)20)7-3-5-8(6-4-7)12(13,14)15/h3-6,17H,2H2,1H3
InChIKeyCKZVCXRRWJGAIB-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.12
Rot. Bonds2

About 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one

2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one (PubChem CID 68661688) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
PubChem CID68661688
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Name2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
SMILESCCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C12H10F3NO4S/c1-2-16-11(18)9(17)10(21(16,19)20)7-3-5-8(6-4-7)12(13,14)15/h3-6,17H,2H2,1H3
InChIKeyCKZVCXRRWJGAIB-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.12
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
4-Hydroxy-2-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 13186358
4-Chloro-2-ethyl-5-[4-(trifluoromethyl)phenyl]isothiazol-3(2H)-one 1,1-dioxide
CID 68661871
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
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-hydroxy-5-phenylisothiazol-3(2H)-one 1,1-dioxide
CID 67243180
2-Butyl-4-hydroxy-5-phenylisothiazol-3(2H)-one 1,1-dioxide
CID 67243252
4-Hydroxy-2-(2-methoxyethyl)-5-phenylisothiazol-3(2H)-one 1,1-dioxide
CID 67243377
2-Butyl-4-hydroxy-5-phenyl-1,2-thiazol-3-one
CID 69403526

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
The IUPAC name of 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one (CID 68661688) is 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one is CCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
The InChIKey is CKZVCXRRWJGAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c1-2-16-11(18)9(17)10(21(16,19)20)7-3-5-8(6-4-7)12(13,14)15/h3-6,17H,2H2,1H3.
What are the key properties of 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one has a molecular weight of 321.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 68661688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).