4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid

C30H25N3O4S — CID 50857955

About 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 50857955) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
• PubChem CID: 50857955
• Molecular Formula: C30H25N3O4S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.16
• IUPAC Name: 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
• SMILES: COc1ccc(-n2cc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2C)cc1
• InChI: InChI=1S/C30H25N3O4S/c1-20-16-22(19-32(20)25-12-14-26(37-2)15-13-25)17-27-28(34)33(18-21-8-10-23(11-9-21)29(35)36)30(38-27)31-24-6-4-3-5-7-24/h3-17,19H,18H2,1-2H3,(H,35,36)/b27-17+,31-30-
• InChIKey: YRZRNAJGRUUTSI-IKFAVLQYSA-N
• XLogP: 6.30
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.30
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 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 50857955) is 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is COc1ccc(-n2cc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2C)cc1.

What is the InChIKey of 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The InChIKey is YRZRNAJGRUUTSI-IKFAVLQYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-20-16-22(19-32(20)25-12-14-26(37-2)15-13-25)17-27-28(34)33(18-21-8-10-23(11-9-21)29(35)36)30(38-27)31-24-6-4-3-5-7-24/h3-17,19H,18H2,1-2H3,(H,35,36)/b27-17+,31-30-.

What are the key properties of 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 523.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 50857955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).