(E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one

C11H7FN2OS2 — CID 129175091

IUPAC(E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1nncs1)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2OS2/c12-9-3-1-8(2-4-9)10(15)5-6-16-11-14-13-7-17-11/h1-7H/b6-5+
InChIKeyTVRCRXXIUXOWIJ-AATRIKPKSA-N
MW266.32 g/mol
LogP3.17
Rot. Bonds4

About (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one (PubChem CID 129175091) has the molecular formula C11H7FN2OS2 and a molecular weight of 266.32 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one
PubChem CID129175091
Molecular FormulaC11H7FN2OS2
Molecular Weight266.32 g/mol
Exact Mass266.00
IUPAC Name(E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1nncs1)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2OS2/c12-9-3-1-8(2-4-9)10(15)5-6-16-11-14-13-7-17-11/h1-7H/b6-5+
InChIKeyTVRCRXXIUXOWIJ-AATRIKPKSA-N
XLogP3.17
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.17
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-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one (CID 129175091) is (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one is O=C(/C=C/Sc1nncs1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one?
The InChIKey is TVRCRXXIUXOWIJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H7FN2OS2/c12-9-3-1-8(2-4-9)10(15)5-6-16-11-14-13-7-17-11/h1-7H/b6-5+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one has a molecular weight of 266.32 g/mol, XLogP of 3.17, 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-(1,3,4-thiadiazol-2-ylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 129175091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).