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

C27H27N3O4S3 — CID 3539664

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

5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3539664) has the molecular formula C27H27N3O4S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3539664
• Molecular Formula: C27H27N3O4S3
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.12
• IUPAC Name: 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(CCCc4ccccc4)C3=O)oc2N2CCCC2)cc1
• InChI: InChI=1S/C27H27N3O4S3/c1-19-11-13-21(14-12-19)37(32,33)24-26(29-15-5-6-16-29)34-23(28-24)18-22-25(31)30(27(35)36-22)17-7-10-20-8-3-2-4-9-20/h2-4,8-9,11-14,18H,5-7,10,15-17H2,1H3
• InChIKey: DLBQETMOPSYNDI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 83.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.25
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-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3539664) is 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(CCCc4ccccc4)C3=O)oc2N2CCCC2)cc1.

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

The InChIKey is DLBQETMOPSYNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S3/c1-19-11-13-21(14-12-19)37(32,33)24-26(29-15-5-6-16-29)34-23(28-24)18-22-25(31)30(27(35)36-22)17-7-10-20-8-3-2-4-9-20/h2-4,8-9,11-14,18H,5-7,10,15-17H2,1H3.

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

5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 553.73 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3539664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).