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

C27H28N2O3S — CID 93126876

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

4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (PubChem CID 93126876) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• PubChem CID: 93126876
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• SMILES: COc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C27H28N2O3S/c1-27(2,3)20-13-9-18(10-14-20)25(31)28-21-15-11-19(12-16-21)26-29(24(30)17-33-26)22-7-5-6-8-23(22)32-4/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1
• InChIKey: OWTDEQARWYPKKP-SANMLTNESA-N
• XLogP: 6.02
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (CID 93126876) is 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is COc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is OWTDEQARWYPKKP-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-27(2,3)20-13-9-18(10-14-20)25(31)28-21-15-11-19(12-16-21)26-29(24(30)17-33-26)22-7-5-6-8-23(22)32-4/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1.

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

4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 93126876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).