[2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate

C20H13BrClN3O4S — CID 3692887

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

[2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate (PubChem CID 3692887) has the molecular formula C20H13BrClN3O4S and a molecular weight of 506.77 g/mol. Its IUPAC name is [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate
• PubChem CID: 3692887
• Molecular Formula: C20H13BrClN3O4S
• Molecular Weight: 506.77 g/mol
• Exact Mass: 504.95
• IUPAC Name: [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate
• SMILES: COc1cc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc(Br)c1OC(C)=O
• InChI: InChI=1S/C20H13BrClN3O4S/c1-10(26)29-17-14(21)6-11(7-15(17)28-2)8-16-19(27)25-20(30-16)23-18(24-25)12-4-3-5-13(22)9-12/h3-9H,1-2H3
• InChIKey: MSYBXWROSSNYAP-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.77
LogP ≤ 5	3.72
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-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate?

The IUPAC name of [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate (CID 3692887) is [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate.

What is the SMILES notation for [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate?

The canonical SMILES for [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate is COc1cc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc(Br)c1OC(C)=O.

What is the InChIKey of [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate?

The InChIKey is MSYBXWROSSNYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O4S/c1-10(26)29-17-14(21)6-11(7-15(17)28-2)8-16-19(27)25-20(30-16)23-18(24-25)12-4-3-5-13(22)9-12/h3-9H,1-2H3.

What are the key properties of [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate?

[2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate has a molecular weight of 506.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 3692887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).