(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid

C27H24N2O5S — CID 126248247

About (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126248247) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126248247
• Molecular Formula: C27H24N2O5S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H24N2O5S/c1-18(26(31)32)34-24-20(12-9-15-22(24)33-2)16-23-25(30)29(17-19-10-5-3-6-11-19)27(35-23)28-21-13-7-4-8-14-21/h3-16,18H,17H2,1-2H3,(H,31,32)/b23-16-,28-27-/t18-/m0/s1
• InChIKey: QBCGBEOTOPSFFF-DQLFXXFMSA-N
• XLogP: 5.35
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid (CID 126248247) is (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

The InChIKey is QBCGBEOTOPSFFF-DQLFXXFMSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-18(26(31)32)34-24-20(12-9-15-22(24)33-2)16-23-25(30)29(17-19-10-5-3-6-11-19)27(35-23)28-21-13-7-4-8-14-21/h3-16,18H,17H2,1-2H3,(H,31,32)/b23-16-,28-27-/t18-/m0/s1.

What are the key properties of (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 488.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126248247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).