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

C24H23N3O6S3 — CID 3759559

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

5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3759559) has the molecular formula C24H23N3O6S3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3759559
• Molecular Formula: C24H23N3O6S3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.07
• IUPAC Name: 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(Cc4ccco4)C3=O)oc2N2CCOCC2)cc1C
• InChI: InChI=1S/C24H23N3O6S3/c1-15-5-6-18(12-16(15)2)36(29,30)21-23(26-7-10-31-11-8-26)33-20(25-21)13-19-22(28)27(24(34)35-19)14-17-4-3-9-32-17/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3
• InChIKey: YUZDQONFOBKHOI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 106.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3759559) is 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(Cc4ccco4)C3=O)oc2N2CCOCC2)cc1C.

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

The InChIKey is YUZDQONFOBKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S3/c1-15-5-6-18(12-16(15)2)36(29,30)21-23(26-7-10-31-11-8-26)33-20(25-21)13-19-22(28)27(24(34)35-19)14-17-4-3-9-32-17/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3.

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

5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 545.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3759559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).