(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C23H14Br2ClFN2O2S — CID 137073659

About (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137073659) has the molecular formula C23H14Br2ClFN2O2S and a molecular weight of 596.70 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137073659
• Molecular Formula: C23H14Br2ClFN2O2S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 593.88
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cc(Br)cc(Br)c1OCc1cccc(F)c1
• InChI: InChI=1S/C23H14Br2ClFN2O2S/c24-15-9-14(21(19(25)11-15)31-12-13-2-1-3-17(27)8-13)10-20-22(30)29-23(32-20)28-18-6-4-16(26)5-7-18/h1-11H,12H2,(H,28,29,30)/b20-10-
• InChIKey: BIYPPPVRPDPZBE-JMIUGGIZSA-N
• XLogP: 7.47
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
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 (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137073659) is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cc(Br)cc(Br)c1OCc1cccc(F)c1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is BIYPPPVRPDPZBE-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H14Br2ClFN2O2S/c24-15-9-14(21(19(25)11-15)31-12-13-2-1-3-17(27)8-13)10-20-22(30)29-23(32-20)28-18-6-4-16(26)5-7-18/h1-11H,12H2,(H,28,29,30)/b20-10-.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 596.70 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137073659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).