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

C14H11N3O4S — CID 4090045

IUPAC[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=c2sc3ncnn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C14H11N3O4S/c1-8(18)21-10-4-3-9(5-11(10)20-2)6-12-13(19)17-14(22-12)15-7-16-17/h3-7H,1-2H3
InChIKeyHTYUBHAYUSEDMF-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.63
Rot. Bonds3

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

[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (PubChem CID 4090045) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
PubChem CID4090045
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=c2sc3ncnn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C14H11N3O4S/c1-8(18)21-10-4-3-9(5-11(10)20-2)6-12-13(19)17-14(22-12)15-7-16-17/h3-7H,1-2H3
InChIKeyHTYUBHAYUSEDMF-UHFFFAOYSA-N
XLogP0.63
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 2257455
[4-[(Z)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2149537
[2-methoxy-4-[(Z)-(6-oxo-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 6527455
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
CID 1184338
[2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 1303106
[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
CID 23932295
[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 5102835
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 1157543
(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 754563
[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3648842
(5Z)-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126651
acetic acid;[2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 45128287

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (CID 4090045) is [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is COc1cc(C=c2sc3ncnn3c2=O)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The InChIKey is HTYUBHAYUSEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-8(18)21-10-4-3-9(5-11(10)20-2)6-12-13(19)17-14(22-12)15-7-16-17/h3-7H,1-2H3.
What are the key properties of [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate has a molecular weight of 317.33 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 4090045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).