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

C30H24ClIN2O3S — CID 137077249

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137077249) has the molecular formula C30H24ClIN2O3S and a molecular weight of 654.96 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137077249
• Molecular Formula: C30H24ClIN2O3S
• Molecular Weight: 654.96 g/mol
• Exact Mass: 654.02
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H24ClIN2O3S/c1-3-36-26-15-20(16-27-29(35)34-30(38-27)33-25-10-6-9-23(31)18(25)2)14-24(32)28(26)37-17-19-11-12-21-7-4-5-8-22(21)13-19/h4-16H,3,17H2,1-2H3,(H,33,34,35)/b27-16+
• InChIKey: BGSNUJLVDKZEMA-JVWAILMASA-N
• XLogP: 8.28
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.96
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137077249) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(I)c1OCc1ccc2ccccc2c1.

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

The InChIKey is BGSNUJLVDKZEMA-JVWAILMASA-N. The full InChI is InChI=1S/C30H24ClIN2O3S/c1-3-36-26-15-20(16-27-29(35)34-30(38-27)33-25-10-6-9-23(31)18(25)2)14-24(32)28(26)37-17-19-11-12-21-7-4-5-8-22(21)13-19/h4-16H,3,17H2,1-2H3,(H,33,34,35)/b27-16+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 654.96 g/mol, XLogP of 8.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137077249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).