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

C24H29N3O4S3 — CID 3514870

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

3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3514870) has the molecular formula C24H29N3O4S3 and a molecular weight of 519.71 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3514870
• Molecular Formula: C24H29N3O4S3
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.13
• IUPAC Name: 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-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(CCC(C)C)C3=O)oc2N2CCCCC2)cc1
• InChI: InChI=1S/C24H29N3O4S3/c1-16(2)11-14-27-22(28)19(33-24(27)32)15-20-25-21(23(31-20)26-12-5-4-6-13-26)34(29,30)18-9-7-17(3)8-10-18/h7-10,15-16H,4-6,11-14H2,1-3H3
• InChIKey: VZXQXPWHHOBWOH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	5.05
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 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3514870) is 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-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(CCC(C)C)C3=O)oc2N2CCCCC2)cc1.

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

The InChIKey is VZXQXPWHHOBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S3/c1-16(2)11-14-27-22(28)19(33-24(27)32)15-20-25-21(23(31-20)26-12-5-4-6-13-26)34(29,30)18-9-7-17(3)8-10-18/h7-10,15-16H,4-6,11-14H2,1-3H3.

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

3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.71 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3514870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).