4-Benzyl-1,2,5-Thiadiazol-3-Ol
[CAS# 5933-69-7]

Identification

• Name: 4-Benzyl-1,2,5-Thiadiazol-3-Ol
• Synonyms: Ethyl 2-[3-[(E)-(2-Amino-4-Oxo-Thiazol-5-Ylidene)Methyl]-2,5-Dimethyl-Pyrrol-1-Yl]-4,5,6,7-Tetrahydrobenzothiophene-3-Carboxylate; 2-[3-[(E)-(2-Amino-4-Oxo-5-Thiazolylidene)Methyl]-2,5-Dimethyl-1-Pyrrolyl]-4,5,6,7-Tetrahydrobenzothiophene-3-Carboxylic Acid Ethyl Ester; 2-[3-[(E)-(2-Amino-4-Keto-Thiazol-5-Ylidene)Methyl]-2,5-Dimethyl-Pyrrol-1-Yl]-4,5,6,7-Tetrahydrobenzothiophene-3-Carboxylic Acid Ethyl Ester
• Molecular Formula: C₂₁H₂₃N₃O₃S₂
• Molecular Weight: 429.55
• CAS Registry Number: 5933-69-7
• SMILES: C3=C([N](C1=C(C2=C(S1)CCCC2)C(OCC)=O)C(=C3\C=C/4SC(=NC4=O)N)C)C
• InChI: 1S/C21H23N3O3S2/c1-4-27-20(26)17-14-7-5-6-8-15(14)28-19(17)24-11(2)9-13(12(24)3)10-16-18(25)23-21(22)29-16/h9-10H,4-8H2,1-3H3,(H2,22,23,25)/b16-10+
• InChIKey: BUTMTNCGEBPQGU-MHWRWJLKSA-N

Properties

• Density: 1.45g/cm³ (Cal.)
• Boiling point: 672.885°C at 760 mmHg (Cal.)
• Flash point: 360.748°C (Cal.)