2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H15N3O4S2 — CID 17198670

IUPAC2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)OCCSc1nnc2sc3ccccc3n12
InChIInChI=1S/C20H15N3O4S2/c24-18(8-6-13-5-7-15-16(11-13)27-12-26-15)25-9-10-28-19-21-22-20-23(19)14-3-1-2-4-17(14)29-20/h1-8,11H,9-10,12H2/b8-6+
InChIKeyXCQCAFYHHARVPD-SOFGYWHQSA-N
MW425.49 g/mol
LogP4.02
Rot. Bonds6

About 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 17198670) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID17198670
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)OCCSc1nnc2sc3ccccc3n12
InChIInChI=1S/C20H15N3O4S2/c24-18(8-6-13-5-7-15-16(11-13)27-12-26-15)25-9-10-28-19-21-22-20-23(19)14-3-1-2-4-17(14)29-20/h1-8,11H,9-10,12H2/b8-6+
InChIKeyXCQCAFYHHARVPD-SOFGYWHQSA-N
XLogP4.02
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 17198670) is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCO2)OCCSc1nnc2sc3ccccc3n12.
What is the InChIKey of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is XCQCAFYHHARVPD-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c24-18(8-6-13-5-7-15-16(11-13)27-12-26-15)25-9-10-28-19-21-22-20-23(19)14-3-1-2-4-17(14)29-20/h1-8,11H,9-10,12H2/b8-6+.
What are the key properties of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 425.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 17198670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).