5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one

C32H24N2OS — CID 3489358

About 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one

5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one (PubChem CID 3489358) has the molecular formula C32H24N2OS and a molecular weight of 484.62 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one
• PubChem CID: 3489358
• Molecular Formula: C32H24N2OS
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.16
• IUPAC Name: 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c3ccccc3cc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C32H24N2OS/c35-31-30(20-29-27-17-9-7-15-25(27)19-26-16-8-10-18-28(26)29)36-32(33-21-23-11-3-1-4-12-23)34(31)22-24-13-5-2-6-14-24/h1-20H,21-22H2/b30-20?,33-32-
• InChIKey: PMFHEXCIGONFJT-VGCOJFONSA-N
• XLogP: 7.67
• TPSA: 32.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one (CID 3489358) is 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2c3ccccc3cc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one?

The InChIKey is PMFHEXCIGONFJT-VGCOJFONSA-N. The full InChI is InChI=1S/C32H24N2OS/c35-31-30(20-29-27-17-9-7-15-25(27)19-26-16-8-10-18-28(26)29)36-32(33-21-23-11-3-1-4-12-23)34(31)22-24-13-5-2-6-14-24/h1-20H,21-22H2/b30-20?,33-32-.

What are the key properties of 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one?

5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one has a molecular weight of 484.62 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3489358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).