(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one

C18H13ClIN3O5S — CID 137020059

About (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020059) has the molecular formula C18H13ClIN3O5S and a molecular weight of 545.74 g/mol. Its IUPAC name is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020059
• Molecular Formula: C18H13ClIN3O5S
• Molecular Weight: 545.74 g/mol
• Exact Mass: 544.93
• IUPAC Name: (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1O
• InChI: InChI=1S/C18H13ClIN3O5S/c1-2-28-14-6-9(5-12(20)16(14)24)7-15-17(25)22-18(29-15)21-13-4-3-10(23(26)27)8-11(13)19/h3-8,24H,2H2,1H3,(H,21,22,25)/b15-7+
• InChIKey: UHXJBLMRTKYRMI-VIZOYTHASA-N
• XLogP: 4.85
• TPSA: 114.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137020059) is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1O.

What is the InChIKey of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is UHXJBLMRTKYRMI-VIZOYTHASA-N. The full InChI is InChI=1S/C18H13ClIN3O5S/c1-2-28-14-6-9(5-12(20)16(14)24)7-15-17(25)22-18(29-15)21-13-4-3-10(23(26)27)8-11(13)19/h3-8,24H,2H2,1H3,(H,21,22,25)/b15-7+.

What are the key properties of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 545.74 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).