benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate

C38H32F3N7O4S2 — CID 134459329

About benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate

benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate (PubChem CID 134459329) has the molecular formula C38H32F3N7O4S2 and a molecular weight of 771.85 g/mol. Its IUPAC name is benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate
• PubChem CID: 134459329
• Molecular Formula: C38H32F3N7O4S2
• Molecular Weight: 771.85 g/mol
• Exact Mass: 771.19
• IUPAC Name: benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate
• SMILES: Cc1ccc(C)c(N2C(=O)CS/C2=N\C(=S)NC(/C=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C38H32F3N7O4S2/c1-24-8-9-25(2)31(20-24)48-33(49)22-54-36(48)45-35(53)43-32(44-37(50)51-21-27-6-4-3-5-7-27)19-12-26-10-13-28(14-11-26)34-42-23-47(46-34)29-15-17-30(18-16-29)52-38(39,40)41/h3-20,23,32H,21-22H2,1-2H3,(H,43,53)(H,44,50)/b19-12-,45-36-
• InChIKey: GUSWFQYQPBCALB-CFQJAGFCSA-N
• XLogP: 7.73
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.85
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate (CID 134459329) is benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate is Cc1ccc(C)c(N2C(=O)CS/C2=N\C(=S)NC(/C=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)NC(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate?

The InChIKey is GUSWFQYQPBCALB-CFQJAGFCSA-N. The full InChI is InChI=1S/C38H32F3N7O4S2/c1-24-8-9-25(2)31(20-24)48-33(49)22-54-36(48)45-35(53)43-32(44-37(50)51-21-27-6-4-3-5-7-27)19-12-26-10-13-28(14-11-26)34-42-23-47(46-34)29-15-17-30(18-16-29)52-38(39,40)41/h3-20,23,32H,21-22H2,1-2H3,(H,43,53)(H,44,50)/b19-12-,45-36-.

What are the key properties of benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate?

benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate has a molecular weight of 771.85 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(Z)-1-[[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 134459329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).