3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide

C37H38N6O5S2 — CID 18821572

About 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 18821572) has the molecular formula C37H38N6O5S2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 18821572
• Molecular Formula: C37H38N6O5S2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.23
• IUPAC Name: 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
• SMILES: CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc(S(=O)(=O)N(CC)CC)c4)c(=O)n3n2)cc1OC
• InChI: InChI=1S/C37H38N6O5S2/c1-5-8-21-48-31-19-17-26(22-32(31)47-4)18-20-34-38-37-43(39-34)36(44)33(49-37)24-28-25-42(29-14-10-9-11-15-29)40-35(28)27-13-12-16-30(23-27)50(45,46)41(6-2)7-3/h9-20,22-25H,5-8,21H2,1-4H3/b20-18+,33-24-
• InChIKey: RMSZISABLISROQ-FMDYEQFYSA-N
• XLogP: 5.94
• TPSA: 120.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 18821572) is 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide is CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc(S(=O)(=O)N(CC)CC)c4)c(=O)n3n2)cc1OC.

What is the InChIKey of 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

The InChIKey is RMSZISABLISROQ-FMDYEQFYSA-N. The full InChI is InChI=1S/C37H38N6O5S2/c1-5-8-21-48-31-19-17-26(22-32(31)47-4)18-20-34-38-37-43(39-34)36(44)33(49-37)24-28-25-42(29-14-10-9-11-15-29)40-35(28)27-13-12-16-30(23-27)50(45,46)41(6-2)7-3/h9-20,22-25H,5-8,21H2,1-4H3/b20-18+,33-24-.

What are the key properties of 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 710.88 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-[2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 18821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).