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

C11H6F2N2OS — CID 47203677

IUPAC(E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc(F)c(F)c1
InChIInChI=1S/C11H6F2N2OS/c12-9-3-1-7(5-10(9)13)11(16)4-2-8-6-17-15-14-8/h1-6H/b4-2+
InChIKeyRISDEDMWGWUMSS-DUXPYHPUSA-N
MW252.25 g/mol
LogP2.71
Rot. Bonds3

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

(E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 47203677) has the molecular formula C11H6F2N2OS and a molecular weight of 252.25 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID47203677
Molecular FormulaC11H6F2N2OS
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name(E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc(F)c(F)c1
InChIInChI=1S/C11H6F2N2OS/c12-9-3-1-7(5-10(9)13)11(16)4-2-8-6-17-15-14-8/h1-6H/b4-2+
InChIKeyRISDEDMWGWUMSS-DUXPYHPUSA-N
XLogP2.71
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.71
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-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 47203677) is (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csnn1)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is RISDEDMWGWUMSS-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H6F2N2OS/c12-9-3-1-7(5-10(9)13)11(16)4-2-8-6-17-15-14-8/h1-6H/b4-2+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 252.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47203677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).