3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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

C35H34N6O5S2 — CID 18821570

About 3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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-ethoxy-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 18821570) has the molecular formula C35H34N6O5S2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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-ethoxy-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: 18821570
• Molecular Formula: C35H34N6O5S2
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.20
• IUPAC Name: 3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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: CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc(S(=O)(=O)N(CC)CC)c4)c(=O)n3n2)cc1OC
• InChI: InChI=1S/C35H34N6O5S2/c1-5-39(6-2)48(43,44)28-15-11-12-25(21-28)33-26(23-40(38-33)27-13-9-8-10-14-27)22-31-34(42)41-35(47-31)36-32(37-41)19-17-24-16-18-29(46-7-3)30(20-24)45-4/h8-23H,5-7H2,1-4H3/b19-17+,31-22-
• InChIKey: DGHSJGWGFIUKFH-XTLATJHYSA-N
• XLogP: 5.16
• TPSA: 120.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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-ethoxy-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 18821570) is 3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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-ethoxy-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-ethoxy-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 CCOc1ccc(/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-ethoxy-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 DGHSJGWGFIUKFH-XTLATJHYSA-N. The full InChI is InChI=1S/C35H34N6O5S2/c1-5-39(6-2)48(43,44)28-15-11-12-25(21-28)33-26(23-40(38-33)27-13-9-8-10-14-27)22-31-34(42)41-35(47-31)36-32(37-41)19-17-24-16-18-29(46-7-3)30(20-24)45-4/h8-23H,5-7H2,1-4H3/b19-17+,31-22-.

What are the key properties of 3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-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-ethoxy-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 682.83 g/mol, XLogP of 5.16, 12 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-ethoxy-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 18821570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).