(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C24H17I2N3O4S — CID 137079898

About (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137079898) has the molecular formula C24H17I2N3O4S and a molecular weight of 697.29 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137079898
• Molecular Formula: C24H17I2N3O4S
• Molecular Weight: 697.29 g/mol
• Exact Mass: 696.90
• IUPAC Name: (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)S2)cc1
• InChI: InChI=1S/C24H17I2N3O4S/c1-14-2-6-17(7-3-14)27-24-28-23(30)21(34-24)12-16-10-19(25)22(20(26)11-16)33-13-15-4-8-18(9-5-15)29(31)32/h2-12H,13H2,1H3,(H,27,28,30)/b21-12+
• InChIKey: BTFULMLLEYEJAN-CIAFOILYSA-N
• XLogP: 6.58
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.29
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137079898) is (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)S2)cc1.

What is the InChIKey of (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is BTFULMLLEYEJAN-CIAFOILYSA-N. The full InChI is InChI=1S/C24H17I2N3O4S/c1-14-2-6-17(7-3-14)27-24-28-23(30)21(34-24)12-16-10-19(25)22(20(26)11-16)33-13-15-4-8-18(9-5-15)29(31)32/h2-12H,13H2,1H3,(H,27,28,30)/b21-12+.

What are the key properties of (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 697.29 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).