(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C18H14IN3O5S — CID 137065025

About (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137065025) has the molecular formula C18H14IN3O5S and a molecular weight of 511.30 g/mol. Its IUPAC name is (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137065025
• Molecular Formula: C18H14IN3O5S
• Molecular Weight: 511.30 g/mol
• Exact Mass: 510.97
• IUPAC Name: (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)cc1
• InChI: InChI=1S/C18H14IN3O5S/c1-2-27-12-5-3-11(4-6-12)20-18-21-17(24)15(28-18)9-10-7-13(19)16(23)14(8-10)22(25)26/h3-9,23H,2H2,1H3,(H,20,21,24)/b15-9-
• InChIKey: MTSJMIFFDGXGAE-DHDCSXOGSA-N
• XLogP: 4.20
• TPSA: 114.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.30
LogP ≤ 5	4.20
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 (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137065025) is (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)cc1.

What is the InChIKey of (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MTSJMIFFDGXGAE-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14IN3O5S/c1-2-27-12-5-3-11(4-6-12)20-18-21-17(24)15(28-18)9-10-7-13(19)16(23)14(8-10)22(25)26/h3-9,23H,2H2,1H3,(H,20,21,24)/b15-9-.

What are the key properties of (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 511.30 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137065025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).