(E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C12H7F3N2OS — CID 47034110

IUPAC(E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N2OS/c13-12(14,15)9-3-1-2-8(6-9)11(18)5-4-10-7-19-17-16-10/h1-7H/b5-4+
InChIKeyQUNZGONGAONQHA-SNAWJCMRSA-N
MW284.26 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 47034110) has the molecular formula C12H7F3N2OS and a molecular weight of 284.26 g/mol. Its IUPAC name is (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID47034110
Molecular FormulaC12H7F3N2OS
Molecular Weight284.26 g/mol
Exact Mass284.02
IUPAC Name(E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N2OS/c13-12(14,15)9-3-1-2-8(6-9)11(18)5-4-10-7-19-17-16-10/h1-7H/b5-4+
InChIKeyQUNZGONGAONQHA-SNAWJCMRSA-N
XLogP3.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 47034110) is (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1csnn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is QUNZGONGAONQHA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H7F3N2OS/c13-12(14,15)9-3-1-2-8(6-9)11(18)5-4-10-7-19-17-16-10/h1-7H/b5-4+.
What are the key properties of (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 284.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(thiadiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 47034110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).