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

C30H27N3O5S — CID 18821576

About ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 18821576) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 18821576
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(C(=O)OCC)cc5)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C30H27N3O5S/c1-3-5-18-37-23-13-6-20(7-14-23)8-17-27-31-30-33(32-27)28(34)26(39-30)19-24-15-16-25(38-24)21-9-11-22(12-10-21)29(35)36-4-2/h6-17,19H,3-5,18H2,1-2H3/b17-8+,26-19-
• InChIKey: ZKXWPZPYKBFVBM-BQEPFQBBSA-N
• XLogP: 5.48
• TPSA: 95.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.48
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-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate (CID 18821576) is ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)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-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate is CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(C(=O)OCC)cc5)o4)c(=O)n3n2)cc1.

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

The InChIKey is ZKXWPZPYKBFVBM-BQEPFQBBSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-3-5-18-37-23-13-6-20(7-14-23)8-17-27-31-30-33(32-27)28(34)26(39-30)19-24-15-16-25(38-24)21-9-11-22(12-10-21)29(35)36-4-2/h6-17,19H,3-5,18H2,1-2H3/b17-8+,26-19-.

What are the key properties of ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)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 541.63 g/mol, XLogP of 5.48, 10 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-butoxyphenyl)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 18821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).