(2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide

C24H26N4O6S — CID 173465025

About (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide

(2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide (PubChem CID 173465025) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide
• PubChem CID: 173465025
• Molecular Formula: C24H26N4O6S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.16
• IUPAC Name: (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide
• SMILES: COc1cc(C=C2S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](C)C(N)=O)C2=O)cc(OC)c1O
• InChI: InChI=1S/C24H26N4O6S/c1-13(21(25)30)26-22(31)14(2)28-23(32)19(35-24(28)27-16-8-6-5-7-9-16)12-15-10-17(33-3)20(29)18(11-15)34-4/h5-14,29H,1-4H3,(H2,25,30)(H,26,31)/b19-12?,27-24-/t13-,14-/m0/s1
• InChIKey: CGFQYESCYRYMQK-BDYRQPTHSA-N
• XLogP: 2.39
• TPSA: 143.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide (CID 173465025) is (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide is COc1cc(C=C2S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](C)C(N)=O)C2=O)cc(OC)c1O.

What is the InChIKey of (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide?

The InChIKey is CGFQYESCYRYMQK-BDYRQPTHSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-13(21(25)30)26-22(31)14(2)28-23(32)19(35-24(28)27-16-8-6-5-7-9-16)12-15-10-17(33-3)20(29)18(11-15)34-4/h5-14,29H,1-4H3,(H2,25,30)(H,26,31)/b19-12?,27-24-/t13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide?

(2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide has a molecular weight of 498.56 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]propanamide is sourced from PubChem (CID 173465025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).