(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

C22H21BrClIN2O3S — CID 126019653

About (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126019653) has the molecular formula C22H21BrClIN2O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 126019653
• Molecular Formula: C22H21BrClIN2O3S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 633.92
• IUPAC Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(I)c1OCC
• InChI: InChI=1S/C22H21BrClIN2O3S/c1-4-27-21(28)19(31-22(27)26-14-7-8-15(23)16(24)12-14)11-13-9-17(25)20(30-6-3)18(10-13)29-5-2/h7-12H,4-6H2,1-3H3/b19-11+,26-22-
• InChIKey: MDJGINDSTVYYIO-JBSVXOLYSA-N
• XLogP: 7.13
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126019653) is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(I)c1OCC.

What is the InChIKey of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The InChIKey is MDJGINDSTVYYIO-JBSVXOLYSA-N. The full InChI is InChI=1S/C22H21BrClIN2O3S/c1-4-27-21(28)19(31-22(27)26-14-7-8-15(23)16(24)12-14)11-13-9-17(25)20(30-6-3)18(10-13)29-5-2/h7-12H,4-6H2,1-3H3/b19-11+,26-22-.

What are the key properties of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 635.75 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126019653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).