[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

C23H18BrN3O4S — CID 18816517

About [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

[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 (PubChem CID 18816517) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 18816517
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: [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
• SMILES: COc1cc(/C=c2/sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)cc(Br)c1OC(C)=O
• InChI: InChI=1S/C23H18BrN3O4S/c1-13-4-6-15(7-5-13)8-9-20-25-23-27(26-20)22(29)19(32-23)12-16-10-17(24)21(31-14(2)28)18(11-16)30-3/h4-12H,1-3H3/b9-8+,19-12+
• InChIKey: FQJKNCYPJBZTKU-OIKVXRBGSA-N
• XLogP: 3.87
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1cc(/C=c2/sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)cc(Br)c1OC(C)=O.

What is the InChIKey of [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?

The InChIKey is FQJKNCYPJBZTKU-OIKVXRBGSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-13-4-6-15(7-5-13)8-9-20-25-23-27(26-20)22(29)19(32-23)12-16-10-17(24)21(31-14(2)28)18(11-16)30-3/h4-12H,1-3H3/b9-8+,19-12+.

What are the key properties of [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?

[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 has a molecular weight of 512.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 18816517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).