(5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H15IN2O5S — CID 126071892

About (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126071892) has the molecular formula C19H15IN2O5S and a molecular weight of 510.31 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126071892
• Molecular Formula: C19H15IN2O5S
• Molecular Weight: 510.31 g/mol
• Exact Mass: 509.97
• IUPAC Name: (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O
• InChI: InChI=1S/C19H15IN2O5S/c1-2-21-18(23)17(28-19(21)24)10-12-6-7-16(15(20)9-12)27-11-13-4-3-5-14(8-13)22(25)26/h3-10H,2,11H2,1H3/b17-10+
• InChIKey: MFIHRITWRQJRIN-LICLKQGHSA-N
• XLogP: 4.83
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.31
LogP ≤ 5	4.83
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': '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 (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126071892) is (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O.

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

The InChIKey is MFIHRITWRQJRIN-LICLKQGHSA-N. The full InChI is InChI=1S/C19H15IN2O5S/c1-2-21-18(23)17(28-19(21)24)10-12-6-7-16(15(20)9-12)27-11-13-4-3-5-14(8-13)22(25)26/h3-10H,2,11H2,1H3/b17-10+.

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

(5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 510.31 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126071892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).