(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C20H14I2N2O5S — CID 126075231

About (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126075231) has the molecular formula C20H14I2N2O5S and a molecular weight of 648.22 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126075231
• Molecular Formula: C20H14I2N2O5S
• Molecular Weight: 648.22 g/mol
• Exact Mass: 647.87
• IUPAC Name: (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O
• InChI: InChI=1S/C20H14I2N2O5S/c1-2-6-23-19(25)17(30-20(23)26)10-13-8-15(21)18(16(22)9-13)29-11-12-4-3-5-14(7-12)24(27)28/h2-5,7-10H,1,6,11H2/b17-10+
• InChIKey: JMNPPZPQZWBAKX-LICLKQGHSA-N
• XLogP: 5.61
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.22
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126075231) is (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O.

What is the InChIKey of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The InChIKey is JMNPPZPQZWBAKX-LICLKQGHSA-N. The full InChI is InChI=1S/C20H14I2N2O5S/c1-2-6-23-19(25)17(30-20(23)26)10-13-8-15(21)18(16(22)9-13)29-11-12-4-3-5-14(7-12)24(27)28/h2-5,7-10H,1,6,11H2/b17-10+.

What are the key properties of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 648.22 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126075231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).