(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one

C13H10N2O3S — CID 47203639

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10N2O3S/c16-11(3-2-10-8-19-15-14-10)9-1-4-12-13(7-9)18-6-5-17-12/h1-4,7-8H,5-6H2/b3-2+
InChIKeyARPZTKYCZHUPTI-NSCUHMNNSA-N
MW274.30 g/mol
LogP2.21
Rot. Bonds3

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 47203639) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID47203639
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10N2O3S/c16-11(3-2-10-8-19-15-14-10)9-1-4-12-13(7-9)18-6-5-17-12/h1-4,7-8H,5-6H2/b3-2+
InChIKeyARPZTKYCZHUPTI-NSCUHMNNSA-N
XLogP2.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-4-yl)methanone
CID 105094278
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8831897
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860187
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 8858555
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 47203639) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csnn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is ARPZTKYCZHUPTI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-11(3-2-10-8-19-15-14-10)9-1-4-12-13(7-9)18-6-5-17-12/h1-4,7-8H,5-6H2/b3-2+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 274.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47203639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).