methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C21H17ClINO5S — CID 126076416

About methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126076416) has the molecular formula C21H17ClINO5S and a molecular weight of 557.79 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126076416
• Molecular Formula: C21H17ClINO5S
• Molecular Weight: 557.79 g/mol
• Exact Mass: 556.96
• IUPAC Name: methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O
• InChI: InChI=1S/C21H17ClINO5S/c1-12(20(26)28-2)24-19(25)18(30-21(24)27)10-14-5-8-17(16(23)9-14)29-11-13-3-6-15(22)7-4-13/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m1/s1
• InChIKey: MRSHDBFSIGWIBS-SGEFVQMOSA-N
• XLogP: 5.12
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.79
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126076416) is methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O.

What is the InChIKey of methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is MRSHDBFSIGWIBS-SGEFVQMOSA-N. The full InChI is InChI=1S/C21H17ClINO5S/c1-12(20(26)28-2)24-19(25)18(30-21(24)27)10-14-5-8-17(16(23)9-14)29-11-13-3-6-15(22)7-4-13/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m1/s1.

What are the key properties of methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 557.79 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126076416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).