N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C19H20N4O2S3 — CID 2905461

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2905461) has the molecular formula C19H20N4O2S3 and a molecular weight of 432.60 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 2905461
• Molecular Formula: C19H20N4O2S3
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.07
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CCc1nnc(NC(=O)CCCN2C(=O)C(=Cc3ccc(C)cc3)SC2=S)s1
• InChI: InChI=1S/C19H20N4O2S3/c1-3-16-21-22-18(28-16)20-15(24)5-4-10-23-17(25)14(27-19(23)26)11-13-8-6-12(2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,20,22,24)
• InChIKey: IBAQQIODESNDJO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 2905461) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCc1nnc(NC(=O)CCCN2C(=O)C(=Cc3ccc(C)cc3)SC2=S)s1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is IBAQQIODESNDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S3/c1-3-16-21-22-18(28-16)20-15(24)5-4-10-23-17(25)14(27-19(23)26)11-13-8-6-12(2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,20,22,24).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 432.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2905461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).