benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

C37H31F3N6O5S — CID 154036526

About benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (PubChem CID 154036526) has the molecular formula C37H31F3N6O5S and a molecular weight of 728.75 g/mol. Its IUPAC name is benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• PubChem CID: 154036526
• Molecular Formula: C37H31F3N6O5S
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.20
• IUPAC Name: benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• SMILES: CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(C(=O)OCc1ccccc1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C37H31F3N6O5S/c1-3-25-11-7-8-23(2)32(25)46-30(47)21-52-36(46)43-35(49)42-31(34(48)50-20-24-9-5-4-6-10-24)26-12-14-27(15-13-26)33-41-22-45(44-33)28-16-18-29(19-17-28)51-37(38,39)40/h4-19,22,31H,3,20-21H2,1-2H3,(H,42,49)
• InChIKey: OIJATQOOEZVPMB-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The IUPAC name of benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (CID 154036526) is benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

What is the SMILES notation for benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The canonical SMILES for benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(C(=O)OCc1ccccc1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The InChIKey is OIJATQOOEZVPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N6O5S/c1-3-25-11-7-8-23(2)32(25)46-30(47)21-52-36(46)43-35(49)42-31(34(48)50-20-24-9-5-4-6-10-24)26-12-14-27(15-13-26)33-41-22-45(44-33)28-16-18-29(19-17-28)51-37(38,39)40/h4-19,22,31H,3,20-21H2,1-2H3,(H,42,49).

What are the key properties of benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate has a molecular weight of 728.75 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is sourced from PubChem (CID 154036526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).