(5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C29H23N3O5S — CID 21207028

About (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 21207028) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 21207028
• Molecular Formula: C29H23N3O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)o1
• InChI: InChI=1S/C29H23N3O5S/c1-36-26-16-22(32(34)35)12-14-24(26)25-15-13-23(37-25)17-27-28(33)31(19-21-10-6-3-7-11-21)29(38-27)30-18-20-8-4-2-5-9-20/h2-17H,18-19H2,1H3/b27-17-,30-29-
• InChIKey: ILJWRJYUDCWZLC-ZPBMXBNWSA-N
• XLogP: 6.54
• TPSA: 98.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 21207028) is (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)o1.

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

The InChIKey is ILJWRJYUDCWZLC-ZPBMXBNWSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-36-26-16-22(32(34)35)12-14-24(26)25-15-13-23(37-25)17-27-28(33)31(19-21-10-6-3-7-11-21)29(38-27)30-18-20-8-4-2-5-9-20/h2-17H,18-19H2,1H3/b27-17-,30-29-.

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

(5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 525.59 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-benzylimino-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21207028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).