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

C27H28N2O4S — CID 93125878

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

4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (PubChem CID 93125878) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• PubChem CID: 93125878
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(OC)cc3)c2)cc1
• InChI: InChI=1S/C27H28N2O4S/c1-3-4-16-33-24-12-8-19(9-13-24)26(31)28-21-7-5-6-20(17-21)27-29(25(30)18-34-27)22-10-14-23(32-2)15-11-22/h5-15,17,27H,3-4,16,18H2,1-2H3,(H,28,31)/t27-/m0/s1
• InChIKey: QHYQZHMADCCONZ-MHZLTWQESA-N
• XLogP: 5.91
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (CID 93125878) is 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(OC)cc3)c2)cc1.

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

The InChIKey is QHYQZHMADCCONZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-3-4-16-33-24-12-8-19(9-13-24)26(31)28-21-7-5-6-20(17-21)27-29(25(30)18-34-27)22-10-14-23(32-2)15-11-22/h5-15,17,27H,3-4,16,18H2,1-2H3,(H,28,31)/t27-/m0/s1.

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

4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 93125878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).