ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate

C30H29N3O5S — CID 6318654

About ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 6318654) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 6318654
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(C(=O)OCC)cc5)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C30H29N3O5S/c1-3-5-6-7-18-37-23-14-12-21(13-15-23)27-31-30-33(32-27)28(34)26(39-30)19-24-16-17-25(38-24)20-8-10-22(11-9-20)29(35)36-4-2/h8-17,19H,3-7,18H2,1-2H3/b26-19+
• InChIKey: ZAJFHKCPIQOHMN-LGUFXXKBSA-N
• XLogP: 5.76
• TPSA: 95.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate (CID 6318654) is ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate is CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(C(=O)OCC)cc5)o4)c(=O)n3n2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is ZAJFHKCPIQOHMN-LGUFXXKBSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-3-5-6-7-18-37-23-14-12-21(13-15-23)27-31-30-33(32-27)28(34)26(39-30)19-24-16-17-25(38-24)20-8-10-22(11-9-20)29(35)36-4-2/h8-17,19H,3-7,18H2,1-2H3/b26-19+.

What are the key properties of ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 543.65 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).