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

C23H15BrCl2N2O2S — CID 137107984

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137107984) has the molecular formula C23H15BrCl2N2O2S and a molecular weight of 534.26 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137107984
• Molecular Formula: C23H15BrCl2N2O2S
• Molecular Weight: 534.26 g/mol
• Exact Mass: 531.94
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C23H15BrCl2N2O2S/c24-16-8-4-15(5-9-16)13-30-17-10-6-14(7-11-17)12-20-22(29)28-23(31-20)27-19-3-1-2-18(25)21(19)26/h1-12H,13H2,(H,27,28,29)/b20-12-
• InChIKey: IYJPAFJKEBCADO-NDENLUEZSA-N
• XLogP: 7.23
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.26
LogP ≤ 5	7.23
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)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137107984) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1.

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

The InChIKey is IYJPAFJKEBCADO-NDENLUEZSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O2S/c24-16-8-4-15(5-9-16)13-30-17-10-6-14(7-11-17)12-20-22(29)28-23(31-20)27-19-3-1-2-18(25)21(19)26/h1-12H,13H2,(H,27,28,29)/b20-12-.

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 534.26 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).