(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H18N2O5S2 — CID 6136461

About (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136461) has the molecular formula C23H18N2O5S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136461
• Molecular Formula: C23H18N2O5S2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.07
• IUPAC Name: (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1
• InChI: InChI=1S/C23H18N2O5S2/c1-29-18-8-2-15(3-9-18)12-13-24-22(26)21(32-23(24)31)14-19-10-11-20(30-19)16-4-6-17(7-5-16)25(27)28/h2-11,14H,12-13H2,1H3/b21-14+
• InChIKey: FHUUYTGNBWTIHP-KGENOOAVSA-N
• XLogP: 5.31
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136461) is (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1.

What is the InChIKey of (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FHUUYTGNBWTIHP-KGENOOAVSA-N. The full InChI is InChI=1S/C23H18N2O5S2/c1-29-18-8-2-15(3-9-18)12-13-24-22(26)21(32-23(24)31)14-19-10-11-20(30-19)16-4-6-17(7-5-16)25(27)28/h2-11,14H,12-13H2,1H3/b21-14+.

What are the key properties of (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).