(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C33H26ClN3OS — CID 21209512

About (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 21209512) has the molecular formula C33H26ClN3OS and a molecular weight of 548.11 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 21209512
• Molecular Formula: C33H26ClN3OS
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.15
• IUPAC Name: (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)S/C(=N/Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C33H26ClN3OS/c34-28-15-9-14-26(18-28)21-36-23-27(29-16-7-8-17-30(29)36)19-31-32(38)37(22-25-12-5-2-6-13-25)33(39-31)35-20-24-10-3-1-4-11-24/h1-19,23H,20-22H2/b31-19-,35-33+
• InChIKey: JGHXIJVIBVVPKG-LKXSPGLLSA-N
• XLogP: 8.02
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	8.02
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-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 21209512) is (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)S/C(=N/Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is JGHXIJVIBVVPKG-LKXSPGLLSA-N. The full InChI is InChI=1S/C33H26ClN3OS/c34-28-15-9-14-26(18-28)21-36-23-27(29-16-7-8-17-30(29)36)19-31-32(38)37(22-25-12-5-2-6-13-25)33(39-31)35-20-24-10-3-1-4-11-24/h1-19,23H,20-22H2/b31-19-,35-33+.

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

(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 548.11 g/mol, XLogP of 8.02, 7 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-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21209512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).