5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H23N3O4S3 — CID 3720865

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

5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3720865) has the molecular formula C20H23N3O4S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3720865
• Molecular Formula: C20H23N3O4S3
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.09
• IUPAC Name: 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(CC(C)C)C3=O)oc2N(C)C)cc1
• InChI: InChI=1S/C20H23N3O4S3/c1-12(2)11-23-18(24)15(29-20(23)28)10-16-21-17(19(27-16)22(4)5)30(25,26)14-8-6-13(3)7-9-14/h6-10,12H,11H2,1-5H3
• InChIKey: VOQUXZIROIGJSY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 83.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3720865) is 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(CC(C)C)C3=O)oc2N(C)C)cc1.

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

The InChIKey is VOQUXZIROIGJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S3/c1-12(2)11-23-18(24)15(29-20(23)28)10-16-21-17(19(27-16)22(4)5)30(25,26)14-8-6-13(3)7-9-14/h6-10,12H,11H2,1-5H3.

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

5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3720865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).