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

C12H9ClF3NO3S — CID 68661871

IUPAC4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
SMILESCCN1C(=O)C(Cl)=C(c2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C12H9ClF3NO3S/c1-2-17-11(18)9(13)10(21(17,19)20)7-3-5-8(6-4-7)12(14,15)16/h3-6H,2H2,1H3
InChIKeyKITZPWGJCGJIQK-UHFFFAOYSA-N
MW339.72 g/mol
LogP2.80
Rot. Bonds2

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

4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one (PubChem CID 68661871) has the molecular formula C12H9ClF3NO3S and a molecular weight of 339.72 g/mol. Its IUPAC name is 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
PubChem CID68661871
Molecular FormulaC12H9ClF3NO3S
Molecular Weight339.72 g/mol
Exact Mass338.99
IUPAC Name4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one
SMILESCCN1C(=O)C(Cl)=C(c2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C12H9ClF3NO3S/c1-2-17-11(18)9(13)10(21(17,19)20)7-3-5-8(6-4-7)12(14,15)16/h3-6H,2H2,1H3
InChIKeyKITZPWGJCGJIQK-UHFFFAOYSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
The IUPAC name of 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one (CID 68661871) is 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one is CCN1C(=O)C(Cl)=C(c2ccc(C(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
The InChIKey is KITZPWGJCGJIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3S/c1-2-17-11(18)9(13)10(21(17,19)20)7-3-5-8(6-4-7)12(14,15)16/h3-6H,2H2,1H3.
What are the key properties of 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one?
4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one has a molecular weight of 339.72 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 68661871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).