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

C26H22BrClN2O2S — CID 126089315

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126089315) has the molecular formula C26H22BrClN2O2S and a molecular weight of 541.90 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126089315
• Molecular Formula: C26H22BrClN2O2S
• Molecular Weight: 541.90 g/mol
• Exact Mass: 540.03
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C26H22BrClN2O2S/c1-2-15-30-25(31)24(33-26(30)29-22-11-9-21(28)10-12-22)16-18-5-13-23(14-6-18)32-17-19-3-7-20(27)8-4-19/h3-14,16H,2,15,17H2,1H3/b24-16-,29-26+
• InChIKey: UHLSHTPAAZQOKN-YNJVHSRFSA-N
• XLogP: 7.70
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.90
LogP ≤ 5	7.70
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 (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126089315) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is UHLSHTPAAZQOKN-YNJVHSRFSA-N. The full InChI is InChI=1S/C26H22BrClN2O2S/c1-2-15-30-25(31)24(33-26(30)29-22-11-9-21(28)10-12-22)16-18-5-13-23(14-6-18)32-17-19-3-7-20(27)8-4-19/h3-14,16H,2,15,17H2,1H3/b24-16-,29-26+.

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 541.90 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 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-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126089315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).