(5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one

C18H14I2N2O2S — CID 137021185

About (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021185) has the molecular formula C18H14I2N2O2S and a molecular weight of 576.20 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137021185
• Molecular Formula: C18H14I2N2O2S
• Molecular Weight: 576.20 g/mol
• Exact Mass: 575.89
• IUPAC Name: (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(I)cc(I)c3O)S2)cc1
• InChI: InChI=1S/C18H14I2N2O2S/c1-2-10-3-5-13(6-4-10)21-18-22-17(24)15(25-18)8-11-7-12(19)9-14(20)16(11)23/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-8-
• InChIKey: LGJNBUCPIUNFFO-NVNXTCNLSA-N
• XLogP: 5.06
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.20
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137021185) is (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(I)cc(I)c3O)S2)cc1.

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

The InChIKey is LGJNBUCPIUNFFO-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H14I2N2O2S/c1-2-10-3-5-13(6-4-10)21-18-22-17(24)15(25-18)8-11-7-12(19)9-14(20)16(11)23/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-8-.

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

(5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 576.20 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).