[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate

C18H12N4O3S — CID 6527502

IUPAC[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1
InChIInChI=1S/C18H12N4O3S/c1-11(23)25-14-4-2-3-12(9-14)10-15-17(24)22-18(26-15)20-16(21-22)13-5-7-19-8-6-13/h2-10H,1H3/b15-10-
InChIKeyAZBLTVAPPMVSDE-GDNBJRDFSA-N
MW364.39 g/mol
LogP1.69
Rot. Bonds3

About [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate

[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (PubChem CID 6527502) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
PubChem CID6527502
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1
InChIInChI=1S/C18H12N4O3S/c1-11(23)25-14-4-2-3-12(9-14)10-15-17(24)22-18(26-15)20-16(21-22)13-5-7-19-8-6-13/h2-10H,1H3/b15-10-
InChIKeyAZBLTVAPPMVSDE-GDNBJRDFSA-N
XLogP1.69
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (CID 6527502) is [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1.
What is the InChIKey of [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The InChIKey is AZBLTVAPPMVSDE-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H12N4O3S/c1-11(23)25-14-4-2-3-12(9-14)10-15-17(24)22-18(26-15)20-16(21-22)13-5-7-19-8-6-13/h2-10H,1H3/b15-10-.
What are the key properties of [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate has a molecular weight of 364.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 6527502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).