4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H20N4O3S3 — CID 6204339

About 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 6204339) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 6204339
• Molecular Formula: C18H20N4O3S3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.07
• IUPAC Name: 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CC(C)Cc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)s1
• InChI: InChI=1S/C18H20N4O3S3/c1-11(2)9-15-20-21-17(28-15)19-14(23)6-3-7-22-16(24)13(27-18(22)26)10-12-5-4-8-25-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,19,21,23)/b13-10+
• InChIKey: JQBORENCBDBIGM-JLHYYAGUSA-N
• XLogP: 3.95
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
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 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 6204339) is 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(C)Cc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)s1.

What is the InChIKey of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is JQBORENCBDBIGM-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-11(2)9-15-20-21-17(28-15)19-14(23)6-3-7-22-16(24)13(27-18(22)26)10-12-5-4-8-25-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,19,21,23)/b13-10+.

What are the key properties of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 436.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 6204339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).