4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide

C21H24N4O2S2 — CID 4871378

About 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide

4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 4871378) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
• PubChem CID: 4871378
• Molecular Formula: C21H24N4O2S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.13
• IUPAC Name: 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
• SMILES: CC(C)(C)N1C(=O)C(=Cc2ccc(C(=O)NCCCn3ccnc3)cc2)SC1=S
• InChI: InChI=1S/C21H24N4O2S2/c1-21(2,3)25-19(27)17(29-20(25)28)13-15-5-7-16(8-6-15)18(26)23-9-4-11-24-12-10-22-14-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,26)
• InChIKey: JHGHQSBYTZGSPL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide?

The IUPAC name of 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide (CID 4871378) is 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide?

The canonical SMILES for 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide is CC(C)(C)N1C(=O)C(=Cc2ccc(C(=O)NCCCn3ccnc3)cc2)SC1=S.

What is the InChIKey of 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide?

The InChIKey is JHGHQSBYTZGSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-21(2,3)25-19(27)17(29-20(25)28)13-15-5-7-16(8-6-15)18(26)23-9-4-11-24-12-10-22-14-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,26).

What are the key properties of 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide?

4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 428.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 4871378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).