methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate

C33H28F5N7O4S2 — CID 134413451

About methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate

methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 134413451) has the molecular formula C33H28F5N7O4S2 and a molecular weight of 745.76 g/mol. Its IUPAC name is methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 134413451
• Molecular Formula: C33H28F5N7O4S2
• Molecular Weight: 745.76 g/mol
• Exact Mass: 745.16
• IUPAC Name: methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc(/C=N/NC(=S)/N=C3\SCC(=O)N3c3cc(C)ccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C33H28F5N7O4S2/c1-18(2)24-14-5-19(3)15-25(24)44-26(46)17-51-31(44)41-30(50)42-39-16-20-6-8-21(9-7-20)27-40-28(29(47)48-4)45(43-27)22-10-12-23(13-11-22)49-33(37,38)32(34,35)36/h5-16,18H,17H2,1-4H3,(H,42,50)/b39-16+,41-31-
• InChIKey: MGGALBCTJAVPFR-XSKQGJGZSA-N
• XLogP: 7.03
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.76
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate (CID 134413451) is methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2ccc(/C=N/NC(=S)/N=C3\SCC(=O)N3c3cc(C)ccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate?

The InChIKey is MGGALBCTJAVPFR-XSKQGJGZSA-N. The full InChI is InChI=1S/C33H28F5N7O4S2/c1-18(2)24-14-5-19(3)15-25(24)44-26(46)17-51-31(44)41-30(50)42-39-16-20-6-8-21(9-7-20)27-40-28(29(47)48-4)45(43-27)22-10-12-23(13-11-22)49-33(37,38)32(34,35)36/h5-16,18H,17H2,1-4H3,(H,42,50)/b39-16+,41-31-.

What are the key properties of methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate?

methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 745.76 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(E)-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134413451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).