(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H20N2O4S2 — CID 2205727

About (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2205727) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2205727
• Molecular Formula: C25H20N2O4S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.09
• IUPAC Name: (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C25H20N2O4S2/c1-17-7-5-6-10-19(17)16-31-22-12-11-21(27(29)30)13-20(22)14-23-24(28)26(25(32)33-23)15-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3/b23-14+
• InChIKey: HVOHTQMKGGRJOR-OEAKJJBVSA-N
• XLogP: 5.88
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2205727) is (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(Cc2ccccc2)C1=O.

What is the InChIKey of (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HVOHTQMKGGRJOR-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c1-17-7-5-6-10-19(17)16-31-22-12-11-21(27(29)30)13-20(22)14-23-24(28)26(25(32)33-23)15-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3/b23-14+.

What are the key properties of (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2205727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).