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

C38H33F3N6O5S — CID 157237964

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

benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate (PubChem CID 157237964) has the molecular formula C38H33F3N6O5S and a molecular weight of 742.78 g/mol. Its IUPAC name is benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate
• PubChem CID: 157237964
• Molecular Formula: C38H33F3N6O5S
• Molecular Weight: 742.78 g/mol
• Exact Mass: 742.22
• IUPAC Name: benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate
• SMILES: Cc1cc(C)c(N2C(=O)CS/C2=N\C(=O)CC(NC(=O)OCc2ccccc2)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C38H33F3N6O5S/c1-23-17-24(2)34(25(3)18-23)47-33(49)21-53-36(47)44-32(48)19-31(43-37(50)51-20-26-7-5-4-6-8-26)27-9-11-28(12-10-27)35-42-22-46(45-35)29-13-15-30(16-14-29)52-38(39,40)41/h4-18,22,31H,19-21H2,1-3H3,(H,43,50)/b44-36-
• InChIKey: AUWDPEJMSWVFQP-XIPYOLKMSA-N
• XLogP: 7.78
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.78
LogP ≤ 5	7.78
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 N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate?

The IUPAC name of benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate (CID 157237964) is benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate.

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

The canonical SMILES for benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate is Cc1cc(C)c(N2C(=O)CS/C2=N\C(=O)CC(NC(=O)OCc2ccccc2)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is AUWDPEJMSWVFQP-XIPYOLKMSA-N. The full InChI is InChI=1S/C38H33F3N6O5S/c1-23-17-24(2)34(25(3)18-23)47-33(49)21-53-36(47)44-32(48)19-31(43-37(50)51-20-26-7-5-4-6-8-26)27-9-11-28(12-10-27)35-42-22-46(45-35)29-13-15-30(16-14-29)52-38(39,40)41/h4-18,22,31H,19-21H2,1-3H3,(H,43,50)/b44-36-.

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

benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate has a molecular weight of 742.78 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-oxo-3-[[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]carbamate is sourced from PubChem (CID 157237964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).