1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone

C13H11F3N2O2S — CID 20815223

IUPAC1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1cs/c(=N/c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C13H11F3N2O2S/c1-8(19)11-7-21-12(18(11)2)17-9-3-5-10(6-4-9)20-13(14,15)16/h3-7H,1-2H3/b17-12+
InChIKeyJCSYCIYROGQFRB-SFQUDFHCSA-N
MW316.30 g/mol
LogP3.42
Rot. Bonds3

About 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone

1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone (PubChem CID 20815223) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone
PubChem CID20815223
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1cs/c(=N/c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C13H11F3N2O2S/c1-8(19)11-7-21-12(18(11)2)17-9-3-5-10(6-4-9)20-13(14,15)16/h3-7H,1-2H3/b17-12+
InChIKeyJCSYCIYROGQFRB-SFQUDFHCSA-N
XLogP3.42
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone (CID 20815223) is 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone is CC(=O)c1cs/c(=N/c2ccc(OC(F)(F)F)cc2)n1C.
What is the InChIKey of 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone?
The InChIKey is JCSYCIYROGQFRB-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-8(19)11-7-21-12(18(11)2)17-9-3-5-10(6-4-9)20-13(14,15)16/h3-7H,1-2H3/b17-12+.
What are the key properties of 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone?
1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone has a molecular weight of 316.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 20815223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).