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

C27H25IN2O4S — CID 126249599

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

(5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126249599) has the molecular formula C27H25IN2O4S and a molecular weight of 600.48 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126249599
• Molecular Formula: C27H25IN2O4S
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.06
• IUPAC Name: (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C27H25IN2O4S/c1-4-30-26(31)25(35-27(30)29-21-10-12-22(32-2)13-11-21)16-19-7-14-23(24(15-19)33-3)34-17-18-5-8-20(28)9-6-18/h5-16H,4,17H2,1-3H3/b25-16+,29-27-
• InChIKey: WHMZEEGOWIIOPD-KBYIAWMASA-N
• XLogP: 6.51
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
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)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126249599) is (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is WHMZEEGOWIIOPD-KBYIAWMASA-N. The full InChI is InChI=1S/C27H25IN2O4S/c1-4-30-26(31)25(35-27(30)29-21-10-12-22(32-2)13-11-21)16-19-7-14-23(24(15-19)33-3)34-17-18-5-8-20(28)9-6-18/h5-16H,4,17H2,1-3H3/b25-16+,29-27-.

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

(5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 600.48 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126249599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).