[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate

C14H8BrN3O4S — CID 23932295

IUPAC[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C=c2sc3nc(=O)cnn3c2=O)ccc1Br
InChIInChI=1S/C14H8BrN3O4S/c1-7(19)22-10-4-8(2-3-9(10)15)5-11-13(21)18-14(23-11)17-12(20)6-16-18/h2-6H,1H3
InChIKeyORLSPPZJZTYNQT-UHFFFAOYSA-N
MW394.21 g/mol
LogP0.75
Rot. Bonds2

About [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate

[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate (PubChem CID 23932295) has the molecular formula C14H8BrN3O4S and a molecular weight of 394.21 g/mol. Its IUPAC name is [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
PubChem CID23932295
Molecular FormulaC14H8BrN3O4S
Molecular Weight394.21 g/mol
Exact Mass392.94
IUPAC Name[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C=c2sc3nc(=O)cnn3c2=O)ccc1Br
InChIInChI=1S/C14H8BrN3O4S/c1-7(19)22-10-4-8(2-3-9(10)15)5-11-13(21)18-14(23-11)17-12(20)6-16-18/h2-6H,1H3
InChIKeyORLSPPZJZTYNQT-UHFFFAOYSA-N
XLogP0.75
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 50.75
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

(2E)-2-benzylidene-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 727885
[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 4090045
[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)-(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
acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 75095322
[2-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987
[2-bromo-6-methoxy-4-[(E)-[2-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 18816517
[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
[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-[(5Z)-5-[(4-fluorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 6125296
[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
[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6517619

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate (CID 23932295) is [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cc(C=c2sc3nc(=O)cnn3c2=O)ccc1Br.
What is the InChIKey of [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
The InChIKey is ORLSPPZJZTYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O4S/c1-7(19)22-10-4-8(2-3-9(10)15)5-11-13(21)18-14(23-11)17-12(20)6-16-18/h2-6H,1H3.
What are the key properties of [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
[2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate has a molecular weight of 394.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[(3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 23932295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).