methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate

• ChemBase ID: 229653
• Molecular Formular: C11H11N3O2S2
• Molecular Mass: 281.35394
• Monoisotopic Mass: 281.02926861
• SMILES: s1c(nnc1N)SCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CSc1nnc(s1)N
• InChI: InChI=1S/C11H11N3O2S2/c1-16-9(15)8-4-2-7(3-5-8)6-17-11-14-13-10(12)18-11/h2-5H,6H2,1H3,(H2,12,13)
• InChIKey: TUAWMVVZGWUDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
• Synonyms: 4-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD03042008
• PubChem SID: 164285563
• PubChem CID: 2384734

CALCULATED PROPERTIES

• Acid pKa: 14.472951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5402534
• LogD (pH = 7.4): 2.540255
• Log P: 2.5402553
• Molar Refractivity: 74.4822 cm^3
• Polarizability: 27.369106 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%