[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate

C21H12F3N3O5S3 — CID 18573093

About [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate

[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate (PubChem CID 18573093) has the molecular formula C21H12F3N3O5S3 and a molecular weight of 539.54 g/mol. Its IUPAC name is [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate
• PubChem CID: 18573093
• Molecular Formula: C21H12F3N3O5S3
• Molecular Weight: 539.54 g/mol
• Exact Mass: 538.99
• IUPAC Name: [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate
• SMILES: O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H12F3N3O5S3/c22-21(23,24)12-4-1-3-11(7-12)18(30)32-15-9-31-13(8-14(15)28)10-34-20-27-26-19(35-20)25-17(29)16-5-2-6-33-16/h1-9H,10H2,(H,25,26,29)
• InChIKey: NBJQQSFKPFZWMP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate (CID 18573093) is [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate?

The canonical SMILES for [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate is O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate?

The InChIKey is NBJQQSFKPFZWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O5S3/c22-21(23,24)12-4-1-3-11(7-12)18(30)32-15-9-31-13(8-14(15)28)10-34-20-27-26-19(35-20)25-17(29)16-5-2-6-33-16/h1-9H,10H2,(H,25,26,29).

What are the key properties of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate?

[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 539.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 18573093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).