(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C26H21Cl2IN2O4S — CID 137050842

About (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050842) has the molecular formula C26H21Cl2IN2O4S and a molecular weight of 655.34 g/mol. Its IUPAC name is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137050842
• Molecular Formula: C26H21Cl2IN2O4S
• Molecular Weight: 655.34 g/mol
• Exact Mass: 653.96
• IUPAC Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H21Cl2IN2O4S/c1-3-34-22-11-15(10-21(29)24(22)35-14-16-4-5-17(27)13-20(16)28)12-23-25(32)31-26(36-23)30-18-6-8-19(33-2)9-7-18/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b23-12+
• InChIKey: QQKFZISWIVVRMF-FSJBWODESA-N
• XLogP: 7.48
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.34
LogP ≤ 5	7.48
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 (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137050842) is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QQKFZISWIVVRMF-FSJBWODESA-N. The full InChI is InChI=1S/C26H21Cl2IN2O4S/c1-3-34-22-11-15(10-21(29)24(22)35-14-16-4-5-17(27)13-20(16)28)12-23-25(32)31-26(36-23)30-18-6-8-19(33-2)9-7-18/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b23-12+.

What are the key properties of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 655.34 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).