3-(5-amino-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one

• ChemBase ID: 12627
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: c1ccc2c(c1)cc(c(=O)o2)c1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C11H7N3O2S/c12-11-14-13-9(17-11)7-5-6-3-1-2-4-8(6)16-10(7)15/h1-5H,(H2,12,14)
• InChIKey: IQIZHKBAWQQCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(5-amino-1,3,4-thiadiazol-2-yl)chromen-2-one
• Synonyms: 3-(5-Amino-[1,3,4]thiadiazol-2-yl)-chromen-2-one

Database IDs

• MDL Number: MFCD01539520
• PubChem SID: 160975934
• PubChem CID: 399108

CALCULATED PROPERTIES

• Acid pKa: 14.176372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4593608
• LogD (pH = 7.4): 1.4593624
• Log P: 1.4593624
• Molar Refractivity: 64.9828 cm^3
• Polarizability: 23.47644 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false