tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate

C24H24F3N3O5S — CID 154675720

About tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate

tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate (PubChem CID 154675720) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate
• PubChem CID: 154675720
• Molecular Formula: C24H24F3N3O5S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.14
• IUPAC Name: tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate
• SMILES: Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C24H24F3N3O5S/c1-14-5-10-18(34-13-24(25,26)27)17(11-14)30-19(31)12-36-22(30)29-21(33)28-16-8-6-15(7-9-16)20(32)35-23(2,3)4/h5-11H,12-13H2,1-4H3,(H,28,33)/b29-22-
• InChIKey: FWFIKBZXOFYUDL-IADYIPOJSA-N
• XLogP: 5.56
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate (CID 154675720) is tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate is Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate?

The InChIKey is FWFIKBZXOFYUDL-IADYIPOJSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c1-14-5-10-18(34-13-24(25,26)27)17(11-14)30-19(31)12-36-22(30)29-21(33)28-16-8-6-15(7-9-16)20(32)35-23(2,3)4/h5-11H,12-13H2,1-4H3,(H,28,33)/b29-22-.

What are the key properties of tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate?

tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate has a molecular weight of 523.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(Z)-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]benzoate is sourced from PubChem (CID 154675720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).