(5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C29H29IN2O4S — CID 126237817

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

(5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126237817) has the molecular formula C29H29IN2O4S and a molecular weight of 628.53 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126237817
• Molecular Formula: C29H29IN2O4S
• Molecular Weight: 628.53 g/mol
• Exact Mass: 628.09
• IUPAC Name: (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc(I)c1OCc1cccc(C)c1
• InChI: InChI=1S/C29H29IN2O4S/c1-5-32-28(33)26(37-29(32)31-22-10-12-23(34-4)13-11-22)17-21-15-24(30)27(25(16-21)35-6-2)36-18-20-9-7-8-19(3)14-20/h7-17H,5-6,18H2,1-4H3/b26-17+,31-29-
• InChIKey: DISKGLBUWBLMNX-BKMCGOQMSA-N
• XLogP: 7.21
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	7.21
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)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126237817) is (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc(I)c1OCc1cccc(C)c1.

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

The InChIKey is DISKGLBUWBLMNX-BKMCGOQMSA-N. The full InChI is InChI=1S/C29H29IN2O4S/c1-5-32-28(33)26(37-29(32)31-22-10-12-23(34-4)13-11-22)17-21-15-24(30)27(25(16-21)35-6-2)36-18-20-9-7-8-19(3)14-20/h7-17H,5-6,18H2,1-4H3/b26-17+,31-29-.

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

(5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 628.53 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126237817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).