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

C24H21N3O3S — CID 126232454

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

4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126232454) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126232454
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
• SMILES: CCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)S/C1=N/c1ccccc1
• InChI: InChI=1S/C24H21N3O3S/c1-2-14-27-22(28)21(31-24(27)25-18-7-4-3-5-8-18)16-20-9-6-15-26(20)19-12-10-17(11-13-19)23(29)30/h3-13,15-16H,2,14H2,1H3,(H,29,30)/b21-16-,25-24+
• InChIKey: MJHNEAIDUUULSC-KCBWDOQGSA-N
• XLogP: 5.19
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 126232454) is 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is CCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)S/C1=N/c1ccccc1.

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

The InChIKey is MJHNEAIDUUULSC-KCBWDOQGSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-2-14-27-22(28)21(31-24(27)25-18-7-4-3-5-8-18)16-20-9-6-15-26(20)19-12-10-17(11-13-19)23(29)30/h3-13,15-16H,2,14H2,1H3,(H,29,30)/b21-16-,25-24+.

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

4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 431.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126232454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).