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

C36H36N6O4S2 — CID 18821568

About 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)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 18821568) has the molecular formula C36H36N6O4S2 and a molecular weight of 680.86 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)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: 18821568
• Molecular Formula: C36H36N6O4S2
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.22
• IUPAC Name: 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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)cc1
• InChI: InChI=1S/C36H36N6O4S2/c1-4-7-22-46-30-19-16-26(17-20-30)18-21-33-37-36-42(38-33)35(43)32(47-36)24-28-25-41(29-13-9-8-10-14-29)39-34(28)27-12-11-15-31(23-27)48(44,45)40(5-2)6-3/h8-21,23-25H,4-7,22H2,1-3H3/b21-18+,32-24-
• InChIKey: ZKQGSCZGNIBJCH-LROJMKIUSA-N
• XLogP: 5.93
• TPSA: 111.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-butoxyphenyl)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-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 18821568) is 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)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-butoxyphenyl)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)cc1.

What is the InChIKey of 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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 ZKQGSCZGNIBJCH-LROJMKIUSA-N. The full InChI is InChI=1S/C36H36N6O4S2/c1-4-7-22-46-30-19-16-26(17-20-30)18-21-33-37-36-42(38-33)35(43)32(47-36)24-28-25-41(29-13-9-8-10-14-29)39-34(28)27-12-11-15-31(23-27)48(44,45)40(5-2)6-3/h8-21,23-25H,4-7,22H2,1-3H3/b21-18+,32-24-.

What are the key properties of 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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-butoxyphenyl)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 680.86 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)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 18821568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).