(5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C26H23IN2O3S — CID 126252065

About (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126252065) has the molecular formula C26H23IN2O3S and a molecular weight of 570.45 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126252065
• Molecular Formula: C26H23IN2O3S
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.05
• IUPAC Name: (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(I)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C26H23IN2O3S/c1-3-29-25(30)24(33-26(29)28-20-10-12-21(31-2)13-11-20)16-19-9-14-23(22(27)15-19)32-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b24-16+,28-26-
• InChIKey: AKJRMQGRNWYQTF-DOGKOTLKSA-N
• XLogP: 6.50
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
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)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126252065) is (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(I)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is AKJRMQGRNWYQTF-DOGKOTLKSA-N. The full InChI is InChI=1S/C26H23IN2O3S/c1-3-29-25(30)24(33-26(29)28-20-10-12-21(31-2)13-11-20)16-19-9-14-23(22(27)15-19)32-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b24-16+,28-26-.

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

(5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 570.45 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).