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

C21H17IN2O7S — CID 126115253

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

methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126115253) has the molecular formula C21H17IN2O7S and a molecular weight of 568.35 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126115253
• Molecular Formula: C21H17IN2O7S
• Molecular Weight: 568.35 g/mol
• Exact Mass: 567.98
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O
• InChI: InChI=1S/C21H17IN2O7S/c1-12(20(26)30-2)23-19(25)18(32-21(23)27)10-14-5-8-17(16(22)9-14)31-11-13-3-6-15(7-4-13)24(28)29/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m0/s1
• InChIKey: ZOWONYFSBNGDRX-NNLQFVHNSA-N
• XLogP: 4.38
• TPSA: 116.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.35
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126115253) is methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)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-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

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

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

The InChIKey is ZOWONYFSBNGDRX-NNLQFVHNSA-N. The full InChI is InChI=1S/C21H17IN2O7S/c1-12(20(26)30-2)23-19(25)18(32-21(23)27)10-14-5-8-17(16(22)9-14)31-11-13-3-6-15(7-4-13)24(28)29/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m0/s1.

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

methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 568.35 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126115253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).