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

C19H12BrN3O3S — CID 6517619

IUPAC[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)c1
InChIInChI=1S/C19H12BrN3O3S/c1-11(24)26-15-4-2-3-12(9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-5-7-14(20)8-6-13/h2-10H,1H3/b16-10-
InChIKeyQLDGDLMCFOVESF-YBEGLDIGSA-N
MW442.29 g/mol
LogP3.05
Rot. Bonds3

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

[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 6517619) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
PubChem CID6517619
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)c1
InChIInChI=1S/C19H12BrN3O3S/c1-11(24)26-15-4-2-3-12(9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-5-7-14(20)8-6-13/h2-10H,1H3/b16-10-
InChIKeyQLDGDLMCFOVESF-YBEGLDIGSA-N
XLogP3.05
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 2139152
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
CID 750781
[4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6513739
[3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 34312443
(5Z)-2-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527445
[3-[(E)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 18816456
5-[(3-bromophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912289
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3789244
(5Z)-2-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126355
(5Z)-2-(4-bromophenyl)-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126659

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 6517619) is [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)c1.
What is the InChIKey of [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The InChIKey is QLDGDLMCFOVESF-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c1-11(24)26-15-4-2-3-12(9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-5-7-14(20)8-6-13/h2-10H,1H3/b16-10-.
What are the key properties of [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate has a molecular weight of 442.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6517619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).