[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

C20H13N3O5S — CID 1351706

IUPAC[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2n1
InChIInChI=1S/C20H13N3O5S/c1-11(24)28-14-5-3-2-4-13(14)18-21-20-23(22-18)19(25)17(29-20)9-12-6-7-15-16(8-12)27-10-26-15/h2-9H,10H2,1H3
InChIKeyNINKTKRXPFKDDN-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.02
Rot. Bonds3

About [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 1351706) has the molecular formula C20H13N3O5S and a molecular weight of 407.41 g/mol. Its IUPAC name is [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
PubChem CID1351706
Molecular FormulaC20H13N3O5S
Molecular Weight407.41 g/mol
Exact Mass407.06
IUPAC Name[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2n1
InChIInChI=1S/C20H13N3O5S/c1-11(24)28-14-5-3-2-4-13(14)18-21-20-23(22-18)19(25)17(29-20)9-12-6-7-15-16(8-12)27-10-26-15/h2-9H,10H2,1H3
InChIKeyNINKTKRXPFKDDN-UHFFFAOYSA-N
XLogP2.02
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The IUPAC name of [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 1351706) is [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The canonical SMILES for [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2n1.
What is the InChIKey of [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The InChIKey is NINKTKRXPFKDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5S/c1-11(24)28-14-5-3-2-4-13(14)18-21-20-23(22-18)19(25)17(29-20)9-12-6-7-15-16(8-12)27-10-26-15/h2-9H,10H2,1H3.
What are the key properties of [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 407.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 1351706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).