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

C28H23N3O5S — CID 18821574

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

ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 18821574) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-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-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 18821574
• Molecular Formula: C28H23N3O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.14
• IUPAC Name: ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(/C=C/c5ccc(OCC)cc5)nn4c3=O)o2)cc1
• InChI: InChI=1S/C28H23N3O5S/c1-3-34-21-12-5-18(6-13-21)7-16-25-29-28-31(30-25)26(32)24(37-28)17-22-14-15-23(36-22)19-8-10-20(11-9-19)27(33)35-4-2/h5-17H,3-4H2,1-2H3/b16-7+,24-17-
• InChIKey: POGBGVJPXHPKRM-VIAYWPHASA-N
• XLogP: 4.70
• TPSA: 95.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-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-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate (CID 18821574) is ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-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-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-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-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(/C=C/c5ccc(OCC)cc5)nn4c3=O)o2)cc1.

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

The InChIKey is POGBGVJPXHPKRM-VIAYWPHASA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-3-34-21-12-5-18(6-13-21)7-16-25-29-28-31(30-25)26(32)24(37-28)17-22-14-15-23(36-22)19-8-10-20(11-9-19)27(33)35-4-2/h5-17H,3-4H2,1-2H3/b16-7+,24-17-.

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

ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 513.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 18821574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).