(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H21IN2O2S — CID 137050900

About (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050900) has the molecular formula C25H21IN2O2S and a molecular weight of 540.43 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137050900
• Molecular Formula: C25H21IN2O2S
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.04
• IUPAC Name: (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(I)c3)S2)cc1
• InChI: InChI=1S/C25H21IN2O2S/c1-16-6-9-20(10-7-16)27-25-28-24(29)23(31-25)14-18-8-11-22(21(26)13-18)30-15-19-5-3-4-17(2)12-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14+
• InChIKey: RNOPIIWUJRYANQ-OEAKJJBVSA-N
• XLogP: 6.38
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137050900) is (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(I)c3)S2)cc1.

What is the InChIKey of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is RNOPIIWUJRYANQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H21IN2O2S/c1-16-6-9-20(10-7-16)27-25-28-24(29)23(31-25)14-18-8-11-22(21(26)13-18)30-15-19-5-3-4-17(2)12-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14+.

What are the key properties of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 540.43 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).