1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone

C13H8Cl2F3NOS — CID 2741100

IUPAC1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C13H8Cl2F3NOS/c1-5-11(6(2)20)21-12(19-5)10-8(14)3-7(4-9(10)15)13(16,17)18/h3-4H,1-2H3
InChIKeyWOURUIYLLDHUIB-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.65
Rot. Bonds2

About 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 2741100) has the molecular formula C13H8Cl2F3NOS and a molecular weight of 354.18 g/mol. Its IUPAC name is 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID2741100
Molecular FormulaC13H8Cl2F3NOS
Molecular Weight354.18 g/mol
Exact Mass352.97
IUPAC Name1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C13H8Cl2F3NOS/c1-5-11(6(2)20)21-12(19-5)10-8(14)3-7(4-9(10)15)13(16,17)18/h3-4H,1-2H3
InChIKeyWOURUIYLLDHUIB-UHFFFAOYSA-N
XLogP5.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 2741100) is 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C.
What is the InChIKey of 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is WOURUIYLLDHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NOS/c1-5-11(6(2)20)21-12(19-5)10-8(14)3-7(4-9(10)15)13(16,17)18/h3-4H,1-2H3.
What are the key properties of 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 354.18 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 2741100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).