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

C16H15F3N2OS — CID 24955761

IUPAC1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C2CC2)c1C
InChIInChI=1S/C16H15F3N2OS/c1-9-14(10(2)22)23-15(21(9)13-7-8-13)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,13H,7-8H2,1-2H3/b20-15-
InChIKeyIMKMOEKSMSGYFX-HKWRFOASSA-N
MW340.37 g/mol
LogP4.65
Rot. Bonds3

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

1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (PubChem CID 24955761) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
PubChem CID24955761
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C2CC2)c1C
InChIInChI=1S/C16H15F3N2OS/c1-9-14(10(2)22)23-15(21(9)13-7-8-13)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,13H,7-8H2,1-2H3/b20-15-
InChIKeyIMKMOEKSMSGYFX-HKWRFOASSA-N
XLogP4.65
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.65
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-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (CID 24955761) is 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C2CC2)c1C.
What is the InChIKey of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is IMKMOEKSMSGYFX-HKWRFOASSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-9-14(10(2)22)23-15(21(9)13-7-8-13)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,13H,7-8H2,1-2H3/b20-15-.
What are the key properties of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 340.37 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 24955761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).