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

C39H36F3N7O5S — CID 154036528

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

benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate (PubChem CID 154036528) has the molecular formula C39H36F3N7O5S and a molecular weight of 771.82 g/mol. Its IUPAC name is benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate
• PubChem CID: 154036528
• Molecular Formula: C39H36F3N7O5S
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.25
• IUPAC Name: benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate
• SMILES: CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C39H36F3N7O5S/c1-3-28-11-7-8-25(2)34(28)49-33(50)23-55-37(49)46-36(51)44-32(45-38(52)53-22-27-9-5-4-6-10-27)21-14-26-12-15-29(16-13-26)35-43-24-48(47-35)30-17-19-31(20-18-30)54-39(40,41)42/h4-13,15-20,24,32H,3,14,21-23H2,1-2H3,(H,44,51)(H,45,52)
• InChIKey: GXKUYCSBGAFQHS-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 140.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate (CID 154036528) is benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate is CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=O)OCc1ccccc1.

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

The InChIKey is GXKUYCSBGAFQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N7O5S/c1-3-28-11-7-8-25(2)34(28)49-33(50)23-55-37(49)46-36(51)44-32(45-38(52)53-22-27-9-5-4-6-10-27)21-14-26-12-15-29(16-13-26)35-43-24-48(47-35)30-17-19-31(20-18-30)54-39(40,41)42/h4-13,15-20,24,32H,3,14,21-23H2,1-2H3,(H,44,51)(H,45,52).

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

benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate has a molecular weight of 771.82 g/mol, XLogP of 7.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate is sourced from PubChem (CID 154036528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).