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

C31H31IN2O4S — CID 126236912

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

(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126236912) has the molecular formula C31H31IN2O4S and a molecular weight of 654.57 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126236912
• Molecular Formula: C31H31IN2O4S
• Molecular Weight: 654.57 g/mol
• Exact Mass: 654.10
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc(OCC)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C31H31IN2O4S/c1-5-8-23-17-22(18-27(37-7-3)29(23)38-20-21-9-11-24(32)12-10-21)19-28-30(35)34(6-2)31(39-28)33-25-13-15-26(36-4)16-14-25/h5,9-19H,1,6-8,20H2,2-4H3/b28-19+,33-31-
• InChIKey: FSJYMBKPSXWOIU-UIVRLILESA-N
• XLogP: 7.63
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	7.63
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126236912) is (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc(OCC)c1OCc1ccc(I)cc1.

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

The InChIKey is FSJYMBKPSXWOIU-UIVRLILESA-N. The full InChI is InChI=1S/C31H31IN2O4S/c1-5-8-23-17-22(18-27(37-7-3)29(23)38-20-21-9-11-24(32)12-10-21)19-28-30(35)34(6-2)31(39-28)33-25-13-15-26(36-4)16-14-25/h5,9-19H,1,6-8,20H2,2-4H3/b28-19+,33-31-.

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

(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 654.57 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126236912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).