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

C27H27FN2O2S — CID 93126508

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

4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (PubChem CID 93126508) has the molecular formula C27H27FN2O2S and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• PubChem CID: 93126508
• Molecular Formula: C27H27FN2O2S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.18
• IUPAC Name: 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• SMILES: CCCCc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3cccc(F)c3C)cc2)cc1
• InChI: InChI=1S/C27H27FN2O2S/c1-3-4-6-19-9-11-20(12-10-19)26(32)29-22-15-13-21(14-16-22)27-30(25(31)17-33-27)24-8-5-7-23(28)18(24)2/h5,7-16,27H,3-4,6,17H2,1-2H3,(H,29,32)/t27-/m0/s1
• InChIKey: QLCNROIFTUFIEJ-MHZLTWQESA-N
• XLogP: 6.51
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (CID 93126508) is 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is CCCCc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3cccc(F)c3C)cc2)cc1.

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

The InChIKey is QLCNROIFTUFIEJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN2O2S/c1-3-4-6-19-9-11-20(12-10-19)26(32)29-22-15-13-21(14-16-22)27-30(25(31)17-33-27)24-8-5-7-23(28)18(24)2/h5,7-16,27H,3-4,6,17H2,1-2H3,(H,29,32)/t27-/m0/s1.

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

4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[4-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 93126508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).