(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide

C22H17FN4O3S — CID 16805939

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1csc2nc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H17FN4O3S/c23-16-5-3-15(4-6-16)21-25-22-27(26-21)17(12-31-22)9-10-24-20(28)8-2-14-1-7-18-19(11-14)30-13-29-18/h1-8,11-12H,9-10,13H2,(H,24,28)/b8-2+
InChIKeyKKHWBYDKGRFZHB-KRXBUXKQSA-N
MW436.47 g/mol
LogP3.70
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide (PubChem CID 16805939) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide
PubChem CID16805939
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1csc2nc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H17FN4O3S/c23-16-5-3-15(4-6-16)21-25-22-27(26-21)17(12-31-22)9-10-24-20(28)8-2-14-1-7-18-19(11-14)30-13-29-18/h1-8,11-12H,9-10,13H2,(H,24,28)/b8-2+
InChIKeyKKHWBYDKGRFZHB-KRXBUXKQSA-N
XLogP3.70
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide (CID 16805939) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1csc2nc(-c3ccc(F)cc3)nn12.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
The InChIKey is KKHWBYDKGRFZHB-KRXBUXKQSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c23-16-5-3-15(4-6-16)21-25-22-27(26-21)17(12-31-22)9-10-24-20(28)8-2-14-1-7-18-19(11-14)30-13-29-18/h1-8,11-12H,9-10,13H2,(H,24,28)/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide has a molecular weight of 436.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16805939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).