(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one

C23H17Br2ClN2O2S — CID 126021093

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

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126021093) has the molecular formula C23H17Br2ClN2O2S and a molecular weight of 580.73 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 126021093
• Molecular Formula: C23H17Br2ClN2O2S
• Molecular Weight: 580.73 g/mol
• Exact Mass: 577.91
• IUPAC Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N\c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C23H17Br2ClN2O2S/c1-3-28-22(29)21(31-23(28)27-14-5-8-17(24)19(26)11-14)12-15-6-9-20(30-15)16-7-4-13(2)10-18(16)25/h4-12H,3H2,1-2H3/b21-12+,27-23-
• InChIKey: PWSWPSCVWGWLGK-XOHSZGOMSA-N
• XLogP: 8.06
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126021093) is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N\c1ccc(Br)c(Cl)c1.

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

The InChIKey is PWSWPSCVWGWLGK-XOHSZGOMSA-N. The full InChI is InChI=1S/C23H17Br2ClN2O2S/c1-3-28-22(29)21(31-23(28)27-14-5-8-17(24)19(26)11-14)12-15-6-9-20(30-15)16-7-4-13(2)10-18(16)25/h4-12H,3H2,1-2H3/b21-12+,27-23-.

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

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 580.73 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126021093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).