bis(2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid) hydrate

• ChemBase ID: 144393
• Molecular Formular: C20H22N4O5S2
• Molecular Mass: 462.54248
• Monoisotopic Mass: 462.10316182
• SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)O.Cc1ccc2c(c1)nc([nH]2)SCC(=O)O.O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)ccc(c2)C.OC(=O)CSc1nc2c([nH]1)ccc(c2)C.O
• InChI: InChI=1S/2C10H10N2O2S.H2O/c2*1-6-2-3-7-8(4-6)12-10(11-7)15-5-9(13)14;/h2*2-4H,5H2,1H3,(H,11,12)(H,13,14);1H2
• InChIKey: NSHUPTVNQLHMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid) hydrate
• IUPAC Traditional name: bis([(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid) hydrate
• Synonyms: [(5-Methyl-1H-benzimidazol-2-yl)thio]acetic acid hemihydrate

Database IDs

• MDL Number: MFCD18428084
• PubChem SID: 162238608
• PubChem CID: 53398932

CALCULATED PROPERTIES

• Acid pKa: 3.87896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77528477
• LogD (pH = 7.4): -0.8499308
• Log P: 1.3343052
• Molar Refractivity: 58.4741 cm^3
• Polarizability: 23.664755 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C20H22N4O5S2

DETAILS

Sigma Aldrich - CBR00990

Other Notes
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