methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C23H22INO6S — CID 126102880

About methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126102880) has the molecular formula C23H22INO6S and a molecular weight of 567.40 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126102880
• Molecular Formula: C23H22INO6S
• Molecular Weight: 567.40 g/mol
• Exact Mass: 567.02
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C23H22INO6S/c1-13-5-7-15(8-6-13)12-31-20-17(24)9-16(10-18(20)29-3)11-19-21(26)25(23(28)32-19)14(2)22(27)30-4/h5-11,14H,12H2,1-4H3/b19-11+/t14-/m0/s1
• InChIKey: KMIIZSYWFSFBSG-YRIIZNAFSA-N
• XLogP: 4.79
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126102880) is methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O.

What is the InChIKey of methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is KMIIZSYWFSFBSG-YRIIZNAFSA-N. The full InChI is InChI=1S/C23H22INO6S/c1-13-5-7-15(8-6-13)12-31-20-17(24)9-16(10-18(20)29-3)11-19-21(26)25(23(28)32-19)14(2)22(27)30-4/h5-11,14H,12H2,1-4H3/b19-11+/t14-/m0/s1.

What are the key properties of methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 567.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126102880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).