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

C29H32N2O2S — CID 93127309

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

4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide (PubChem CID 93127309) has the molecular formula C29H32N2O2S and a molecular weight of 472.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
• PubChem CID: 93127309
• Molecular Formula: C29H32N2O2S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.22
• IUPAC Name: 4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
• SMILES: CC(C)c1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C29H32N2O2S/c1-19(2)24-8-6-7-9-25(24)31-26(32)18-34-28(31)21-12-16-23(17-13-21)30-27(33)20-10-14-22(15-11-20)29(3,4)5/h6-17,19,28H,18H2,1-5H3,(H,30,33)/t28-/m0/s1
• InChIKey: LPQVJSKWCYAWNV-NDEPHWFRSA-N
• XLogP: 7.14
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide (CID 93127309) is 4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide is CC(C)c1ccccc1N1C(=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)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide?

The InChIKey is LPQVJSKWCYAWNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N2O2S/c1-19(2)24-8-6-7-9-25(24)31-26(32)18-34-28(31)21-12-16-23(17-13-21)30-27(33)20-10-14-22(15-11-20)29(3,4)5/h6-17,19,28H,18H2,1-5H3,(H,30,33)/t28-/m0/s1.

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

4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide has a molecular weight of 472.65 g/mol, XLogP of 7.14, 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-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 93127309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).