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

C15H15F3N2OS — CID 24955762

IUPAC1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2OS/c1-4-20-9(2)13(10(3)21)22-14(20)19-12-7-5-11(6-8-12)15(16,17)18/h5-8H,4H2,1-3H3/b19-14-
InChIKeyFCCCXMNYJZAUGM-RGEXLXHISA-N
MW328.36 g/mol
LogP4.33
Rot. Bonds3

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

1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (PubChem CID 24955762) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
PubChem CID24955762
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2OS/c1-4-20-9(2)13(10(3)21)22-14(20)19-12-7-5-11(6-8-12)15(16,17)18/h5-8H,4H2,1-3H3/b19-14-
InChIKeyFCCCXMNYJZAUGM-RGEXLXHISA-N
XLogP4.33
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.33
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-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (CID 24955762) is 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is CCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is FCCCXMNYJZAUGM-RGEXLXHISA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-4-20-9(2)13(10(3)21)22-14(20)19-12-7-5-11(6-8-12)15(16,17)18/h5-8H,4H2,1-3H3/b19-14-.
What are the key properties of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 328.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 24955762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).