2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide

C33H30F3N7O3S — CID 172549540

About 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide

2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 172549540) has the molecular formula C33H30F3N7O3S and a molecular weight of 661.71 g/mol. Its IUPAC name is 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 172549540
• Molecular Formula: C33H30F3N7O3S
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.21
• IUPAC Name: 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: C=Cc1cc(OC(F)(F)F)ccc1C(=O)Nc1nc(-c2ccc(/C=N/N=C3\SCC(=O)N3c3cc(C)ccc3C(C)C)cc2)nn1C
• InChI: InChI=1S/C33H30F3N7O3S/c1-6-22-16-24(46-33(34,35)36)12-14-26(22)30(45)39-31-38-29(41-42(31)5)23-10-8-21(9-11-23)17-37-40-32-43(28(44)18-47-32)27-15-20(4)7-13-25(27)19(2)3/h6-17,19H,1,18H2,2-5H3,(H,38,39,41,45)/b37-17+,40-32-
• InChIKey: BRVCYGILLLHBPM-WMWIICQVSA-N
• XLogP: 7.18
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide (CID 172549540) is 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide is C=Cc1cc(OC(F)(F)F)ccc1C(=O)Nc1nc(-c2ccc(/C=N/N=C3\SCC(=O)N3c3cc(C)ccc3C(C)C)cc2)nn1C.

What is the InChIKey of 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is BRVCYGILLLHBPM-WMWIICQVSA-N. The full InChI is InChI=1S/C33H30F3N7O3S/c1-6-22-16-24(46-33(34,35)36)12-14-26(22)30(45)39-31-38-29(41-42(31)5)23-10-8-21(9-11-23)17-37-40-32-43(28(44)18-47-32)27-15-20(4)7-13-25(27)19(2)3/h6-17,19H,1,18H2,2-5H3,(H,38,39,41,45)/b37-17+,40-32-.

What are the key properties of 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?

2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 661.71 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-N-[2-methyl-5-[4-[(E)-[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 172549540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).