1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one

C11H12F3NO2S — CID 145236692

IUPAC1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
SMILESCCC(=O)c1nc(C(F)(F)F)sc1/C=C/COC
InChIInChI=1S/C11H12F3NO2S/c1-3-7(16)9-8(5-4-6-17-2)18-10(15-9)11(12,13)14/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyMNMVSQYNBRQAES-SNAWJCMRSA-N
MW279.28 g/mol
LogP3.41
Rot. Bonds5

About 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one

1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one (PubChem CID 145236692) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
PubChem CID145236692
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
SMILESCCC(=O)c1nc(C(F)(F)F)sc1/C=C/COC
InChIInChI=1S/C11H12F3NO2S/c1-3-7(16)9-8(5-4-6-17-2)18-10(15-9)11(12,13)14/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyMNMVSQYNBRQAES-SNAWJCMRSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(E)-but-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 126498011
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 126498060
2-pentyl-5H-1,3-benzothiazol-4-one
CID 70492419
2-methoxy-5H-1,3-benzothiazol-4-one
CID 70586905
1-[5-[(E)-3-methoxyprop-1-enyl]-2-methyl-1,3-thiazol-4-yl]ethanone
CID 126498070

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
The IUPAC name of 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one (CID 145236692) is 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
The canonical SMILES for 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one is CCC(=O)c1nc(C(F)(F)F)sc1/C=C/COC.
What is the InChIKey of 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
The InChIKey is MNMVSQYNBRQAES-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-3-7(16)9-8(5-4-6-17-2)18-10(15-9)11(12,13)14/h4-5H,3,6H2,1-2H3/b5-4+.
What are the key properties of 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one has a molecular weight of 279.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one is sourced from PubChem (CID 145236692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).