(5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C23H13BrCl3FN2O2S — CID 137108013

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

(5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137108013) has the molecular formula C23H13BrCl3FN2O2S and a molecular weight of 586.70 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137108013
• Molecular Formula: C23H13BrCl3FN2O2S
• Molecular Weight: 586.70 g/mol
• Exact Mass: 583.89
• IUPAC Name: (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1
• InChI: InChI=1S/C23H13BrCl3FN2O2S/c24-15-8-13(9-17(26)21(15)32-11-12-3-1-4-14(28)7-12)10-19-22(31)30-23(33-19)29-18-6-2-5-16(25)20(18)27/h1-10H,11H2,(H,29,30,31)/b19-10-
• InChIKey: JOXBUOJIGJVLLZ-GRSHGNNSSA-N
• XLogP: 8.02
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137108013) is (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1.

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

The InChIKey is JOXBUOJIGJVLLZ-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H13BrCl3FN2O2S/c24-15-8-13(9-17(26)21(15)32-11-12-3-1-4-14(28)7-12)10-19-22(31)30-23(33-19)29-18-6-2-5-16(25)20(18)27/h1-10H,11H2,(H,29,30,31)/b19-10-.

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

(5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 586.70 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137108013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).