3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

C27H19N3O3S — CID 126097243

About 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126097243) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126097243
• Molecular Formula: C27H19N3O3S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.11
• IUPAC Name: 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C27H19N3O3S/c31-25-24(18-23-15-8-16-29(23)22-14-7-9-19(17-22)26(32)33)34-27(28-20-10-3-1-4-11-20)30(25)21-12-5-2-6-13-21/h1-18H,(H,32,33)/b24-18-,28-27-
• InChIKey: RCIGCTANQYNIHI-BRHJTBNZSA-N
• XLogP: 5.98
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 126097243) is 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1.

What is the InChIKey of 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is RCIGCTANQYNIHI-BRHJTBNZSA-N. The full InChI is InChI=1S/C27H19N3O3S/c31-25-24(18-23-15-8-16-29(23)22-14-7-9-19(17-22)26(32)33)34-27(28-20-10-3-1-4-11-20)30(25)21-12-5-2-6-13-21/h1-18H,(H,32,33)/b24-18-,28-27-.

What are the key properties of 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?

3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 465.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126097243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).