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

C20H16N4O4S — CID 6523173

IUPAC[2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C20H16N4O4S/c1-3-27-16-10-13(4-5-15(16)28-12(2)25)11-17-19(26)24-20(29-17)22-18(23-24)14-6-8-21-9-7-14/h4-11H,3H2,1-2H3/b17-11-
InChIKeyGJJCMVXGEYFOPE-BOPFTXTBSA-N
MW408.44 g/mol
LogP2.08
Rot. Bonds5

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

[2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (PubChem CID 6523173) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-ethoxy-4-[(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[2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
PubChem CID6523173
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name[2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C20H16N4O4S/c1-3-27-16-10-13(4-5-15(16)28-12(2)25)11-17-19(26)24-20(29-17)22-18(23-24)14-6-8-21-9-7-14/h4-11H,3H2,1-2H3/b17-11-
InChIKeyGJJCMVXGEYFOPE-BOPFTXTBSA-N
XLogP2.08
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-(4-Butoxy-3-ethoxybenzylidene)-2-(3-pyridinyl)[1,3]thiazolo[3,2-B][1,2,4]triazol-6(5H)-one
CID 1829562
(5Z)-5-(3-Ethoxy-4-(pentyloxy)benzylidene)-2-(3-pyridinyl)(1,3)thiazolo(3,2-B)(1,2,4)triazol-6(5H)-one
CID 1980974
6-(3,4-Diethoxyphenyl)-3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239884
2-methoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6H)-ylidene)methyl]phenyl acetate
CID 1178714
(5Z)-5-((3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)M ethylene)-2-(4-methoxyphenyl)(1,3)thiazolo(3,2-B)(1,2,4)triazol-6(5H)-ON E
CID 5916758
3-[(3,4-Dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16735390
[2-(3-Pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl] acetate
CID 49862465
(5Z)-5-(2-methoxybenzylidene)-2-pyridin-4-yl[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 713735
(5Z)-5-[(4-Butoxyphenyl)methylidene]-2-(pyridin-4-YL)-5H,6H-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-one
CID 1608525
(5Z)-5-{[3-Methoxy-4-(3-methylbutoxy)phenyl]methylidene}-2-(pyridin-4-YL)-5H,6H-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-one
CID 1235896
5-(4-butoxy-3-methoxybenzylidene)-2-(4-pyridinyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 1603676
(5Z)-5-[3-methoxy-4-(3-methylbutoxy)benzylidene]-2-(pyridin-3-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 1606099

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(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 [2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (CID 6523173) is [2-ethoxy-4-[(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 [2-ethoxy-4-[(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 [2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O.
What is the InChIKey of [2-ethoxy-4-[(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 GJJCMVXGEYFOPE-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-3-27-16-10-13(4-5-15(16)28-12(2)25)11-17-19(26)24-20(29-17)22-18(23-24)14-6-8-21-9-7-14/h4-11H,3H2,1-2H3/b17-11-.
What are the key properties of [2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
[2-ethoxy-4-[(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 408.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(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 6523173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).