N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide

C28H22F6N4O5S — CID 158902750

About N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide

N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 158902750) has the molecular formula C28H22F6N4O5S and a molecular weight of 640.56 g/mol. Its IUPAC name is N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 158902750
• Molecular Formula: C28H22F6N4O5S
• Molecular Weight: 640.56 g/mol
• Exact Mass: 640.12
• IUPAC Name: N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1ccc(OCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CNC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C28H22F6N4O5S/c1-16-2-11-22(42-15-27(29,30)31)21(12-16)38-23(39)14-44-26(38)37-25(41)36-19-7-3-17(4-8-19)13-35-24(40)18-5-9-20(10-6-18)43-28(32,33)34/h2-12H,13-15H2,1H3,(H,35,40)(H,36,41)
• InChIKey: JFQPNUKOLYVNAP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide (CID 158902750) is N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide is Cc1ccc(OCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CNC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is JFQPNUKOLYVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N4O5S/c1-16-2-11-22(42-15-27(29,30)31)21(12-16)38-23(39)14-44-26(38)37-25(41)36-19-7-3-17(4-8-19)13-35-24(40)18-5-9-20(10-6-18)43-28(32,33)34/h2-12H,13-15H2,1H3,(H,35,40)(H,36,41).

What are the key properties of N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide?

N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 640.56 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 158902750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).