3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C21H19IN2O5S — CID 124532093

About 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 124532093) has the molecular formula C21H19IN2O5S and a molecular weight of 538.36 g/mol. Its IUPAC name is 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 124532093
• Molecular Formula: C21H19IN2O5S
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.01
• IUPAC Name: 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: C/N=C1/S/C(=C\c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C
• InChI: InChI=1S/C21H19IN2O5S/c1-23-21-24(2)19(25)17(30-21)10-13-8-15(22)18(16(9-13)28-3)29-11-12-5-4-6-14(7-12)20(26)27/h4-10H,11H2,1-3H3,(H,26,27)/b17-10-,23-21+
• InChIKey: OURIWXRBCOGVSM-BIQZSBNKSA-N
• XLogP: 4.11
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 124532093) is 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is C/N=C1/S/C(=C\c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C.

What is the InChIKey of 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is OURIWXRBCOGVSM-BIQZSBNKSA-N. The full InChI is InChI=1S/C21H19IN2O5S/c1-23-21-24(2)19(25)17(30-21)10-13-8-15(22)18(16(9-13)28-3)29-11-12-5-4-6-14(7-12)20(26)27/h4-10H,11H2,1-3H3,(H,26,27)/b17-10-,23-21+.

What are the key properties of 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 538.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 124532093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).