(E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one

C12H6F4N2OS2 — CID 129175114

IUPAC(E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
SMILESO=C(/C=C/Sc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
InChIInChI=1S/C12H6F4N2OS2/c13-8-3-1-7(2-4-8)9(19)5-6-20-11-18-17-10(21-11)12(14,15)16/h1-6H/b6-5+
InChIKeyIMEMIQXIDTUXJB-AATRIKPKSA-N
MW334.32 g/mol
LogP4.18
Rot. Bonds4

About (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one (PubChem CID 129175114) has the molecular formula C12H6F4N2OS2 and a molecular weight of 334.32 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
PubChem CID129175114
Molecular FormulaC12H6F4N2OS2
Molecular Weight334.32 g/mol
Exact Mass333.99
IUPAC Name(E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
SMILESO=C(/C=C/Sc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
InChIInChI=1S/C12H6F4N2OS2/c13-8-3-1-7(2-4-8)9(19)5-6-20-11-18-17-10(21-11)12(14,15)16/h1-6H/b6-5+
InChIKeyIMEMIQXIDTUXJB-AATRIKPKSA-N
XLogP4.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one (CID 129175114) is (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one is O=C(/C=C/Sc1nnc(C(F)(F)F)s1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
The InChIKey is IMEMIQXIDTUXJB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H6F4N2OS2/c13-8-3-1-7(2-4-8)9(19)5-6-20-11-18-17-10(21-11)12(14,15)16/h1-6H/b6-5+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one has a molecular weight of 334.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 129175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).