4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide

C28H30N2O2S — CID 42805286

About 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide

4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (PubChem CID 42805286) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• PubChem CID: 42805286
• Molecular Formula: C28H30N2O2S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.20
• IUPAC Name: 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• SMILES: CCc1ccc(N2C(=O)CSC2c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C28H30N2O2S/c1-5-19-9-15-24(16-10-19)30-25(31)18-33-27(30)21-7-6-8-23(17-21)29-26(32)20-11-13-22(14-12-20)28(2,3)4/h6-17,27H,5,18H2,1-4H3,(H,29,32)
• InChIKey: HUXASBWYAPGDAX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (CID 42805286) is 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is CCc1ccc(N2C(=O)CSC2c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?

The InChIKey is HUXASBWYAPGDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-5-19-9-15-24(16-10-19)30-25(31)18-33-27(30)21-7-6-8-23(17-21)29-26(32)20-11-13-22(14-12-20)28(2,3)4/h6-17,27H,5,18H2,1-4H3,(H,29,32).

What are the key properties of 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?

4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide has a molecular weight of 458.63 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 42805286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).