3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25N3O5S3 — CID 3784167

About 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3784167) has the molecular formula C25H25N3O5S3 and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3784167
• Molecular Formula: C25H25N3O5S3
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.10
• IUPAC Name: 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(Cc4ccco4)C3=O)oc2N2CCC(C)CC2)cc1
• InChI: InChI=1S/C25H25N3O5S3/c1-16-5-7-19(8-6-16)36(30,31)22-24(27-11-9-17(2)10-12-27)33-21(26-22)14-20-23(29)28(25(34)35-20)15-18-4-3-13-32-18/h3-8,13-14,17H,9-12,15H2,1-2H3
• InChIKey: FZYPADWQILFXEN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 96.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3784167) is 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(Cc4ccco4)C3=O)oc2N2CCC(C)CC2)cc1.

What is the InChIKey of 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FZYPADWQILFXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S3/c1-16-5-7-19(8-6-16)36(30,31)22-24(27-11-9-17(2)10-12-27)33-21(26-22)14-20-23(29)28(25(34)35-20)15-18-4-3-13-32-18/h3-8,13-14,17H,9-12,15H2,1-2H3.

What are the key properties of 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 543.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3784167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).