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

C25H20ClIN2O2S — CID 137077379

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137077379) has the molecular formula C25H20ClIN2O2S and a molecular weight of 574.87 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137077379
• Molecular Formula: C25H20ClIN2O2S
• Molecular Weight: 574.87 g/mol
• Exact Mass: 574.00
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)cc2I)c1
• InChI: InChI=1S/C25H20ClIN2O2S/c1-15-5-3-6-18(11-15)14-31-22-10-9-17(12-20(22)27)13-23-24(30)29-25(32-23)28-21-8-4-7-19(26)16(21)2/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-13+
• InChIKey: VORMAEFTSKDYLE-YDZHTSKRSA-N
• XLogP: 7.03
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.87
LogP ≤ 5	7.03
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)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137077379) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)cc2I)c1.

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

The InChIKey is VORMAEFTSKDYLE-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H20ClIN2O2S/c1-15-5-3-6-18(11-15)14-31-22-10-9-17(12-20(22)27)13-23-24(30)29-25(32-23)28-21-8-4-7-19(26)16(21)2/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-13+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 574.87 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137077379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).