(5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C31H25ClN2O2S — CID 126089663

About (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126089663) has the molecular formula C31H25ClN2O2S and a molecular weight of 525.07 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126089663
• Molecular Formula: C31H25ClN2O2S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.13
• IUPAC Name: (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C31H25ClN2O2S/c32-28-17-8-7-15-26(28)22-36-27-16-9-14-25(18-27)19-29-30(35)34(21-24-12-5-2-6-13-24)31(37-29)33-20-23-10-3-1-4-11-23/h1-19H,20-22H2/b29-19-,33-31-
• InChIKey: UYQJTRGOHQGQBE-HZVMBZBSSA-N
• XLogP: 7.59
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	7.59
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)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126089663) is (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is UYQJTRGOHQGQBE-HZVMBZBSSA-N. The full InChI is InChI=1S/C31H25ClN2O2S/c32-28-17-8-7-15-26(28)22-36-27-16-9-14-25(18-27)19-29-30(35)34(21-24-12-5-2-6-13-24)31(37-29)33-20-23-10-3-1-4-11-23/h1-19H,20-22H2/b29-19-,33-31-.

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

(5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 525.07 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126089663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).