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

C11H7FN2OS — CID 47203631

IUPAC(E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2OS/c12-9-3-1-8(2-4-9)11(15)6-5-10-7-16-14-13-10/h1-7H/b6-5+
InChIKeyPXWFBROXSHUAIB-AATRIKPKSA-N
MW234.26 g/mol
LogP2.57
Rot. Bonds3

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

(E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 47203631) has the molecular formula C11H7FN2OS and a molecular weight of 234.26 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID47203631
Molecular FormulaC11H7FN2OS
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC Name(E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2OS/c12-9-3-1-8(2-4-9)11(15)6-5-10-7-16-14-13-10/h1-7H/b6-5+
InChIKeyPXWFBROXSHUAIB-AATRIKPKSA-N
XLogP2.57
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.57
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)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 47203631) is (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csnn1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is PXWFBROXSHUAIB-AATRIKPKSA-N. The full InChI is InChI=1S/C11H7FN2OS/c12-9-3-1-8(2-4-9)11(15)6-5-10-7-16-14-13-10/h1-7H/b6-5+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 234.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47203631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).