methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate

C33H26F5N7O4S — CID 134417629

About methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate

methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 134417629) has the molecular formula C33H26F5N7O4S and a molecular weight of 711.67 g/mol. Its IUPAC name is methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]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)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 134417629
• Molecular Formula: C33H26F5N7O4S
• Molecular Weight: 711.67 g/mol
• Exact Mass: 711.17
• IUPAC Name: methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]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(=O)/N=C3\SCC4=CC(C)c5ccc(C)cc5N43)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C33H26F5N7O4S/c1-18-4-13-25-19(2)15-23-17-50-31(44(23)26(25)14-18)41-30(47)42-39-16-20-5-7-21(8-6-20)27-40-28(29(46)48-3)45(43-27)22-9-11-24(12-10-22)49-33(37,38)32(34,35)36/h4-16,19H,17H2,1-3H3,(H,42,47)/b39-16+,41-31-
• InChIKey: QSJFXQWMAARSTE-XSKQGJGZSA-N
• XLogP: 7.22
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.67
LogP ≤ 5	7.22
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]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)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate (CID 134417629) is methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]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)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]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)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]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(=O)/N=C3\SCC4=CC(C)c5ccc(C)cc5N43)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate?

The InChIKey is QSJFXQWMAARSTE-XSKQGJGZSA-N. The full InChI is InChI=1S/C33H26F5N7O4S/c1-18-4-13-25-19(2)15-23-17-50-31(44(23)26(25)14-18)41-30(47)42-39-16-20-5-7-21(8-6-20)27-40-28(29(46)48-3)45(43-27)22-9-11-24(12-10-22)49-33(37,38)32(34,35)36/h4-16,19H,17H2,1-3H3,(H,42,47)/b39-16+,41-31-.

What are the key properties of methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate?

methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 711.67 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134417629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).