1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone

C14H13F3N2OS — CID 24956846

IUPAC1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C)c1C
InChIInChI=1S/C14H13F3N2OS/c1-8-12(9(2)20)21-13(19(8)3)18-11-6-4-10(5-7-11)14(15,16)17/h4-7H,1-3H3/b18-13-
InChIKeyLEIIAJCWQVPVFY-AQTBWJFISA-N
MW314.33 g/mol
LogP3.85
Rot. Bonds2

About 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone

1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (PubChem CID 24956846) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
PubChem CID24956846
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C)c1C
InChIInChI=1S/C14H13F3N2OS/c1-8-12(9(2)20)21-13(19(8)3)18-11-6-4-10(5-7-11)14(15,16)17/h4-7H,1-3H3/b18-13-
InChIKeyLEIIAJCWQVPVFY-AQTBWJFISA-N
XLogP3.85
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (CID 24956846) is 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C)c1C.
What is the InChIKey of 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is LEIIAJCWQVPVFY-AQTBWJFISA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-8-12(9(2)20)21-13(19(8)3)18-11-6-4-10(5-7-11)14(15,16)17/h4-7H,1-3H3/b18-13-.
What are the key properties of 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 314.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 24956846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).