6-hydroxy-5-undecyl-4,7-dihydro-1,3-benzothiazole-4,7-dione

• ChemBase ID: 4345
• Molecular Formular: C18H25NO3S
• Molecular Mass: 335.461
• Monoisotopic Mass: 335.15551467
• SMILES: c1nc2c(C(=O)C(=C(C2=O)CCCCCCCCCCC)O)s1
• Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2
• InChI: InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3
• InChIKey: QCWGBMWYLYKEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-undecyl-4,7-dihydro-1,3-benzothiazole-4,7-dione
• IUPAC Traditional name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
• Synonyms: UHDBT; 3-undecyl-2-hydroxydioxobenzothiazol; 6-Hydroxy-5-undecyl-4,7-benzothiazoledione; 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione; UHD; 5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole

Database IDs

• CAS Number: 43152-58-5
• PubChem SID: 46507980; 160967777
• PubChem CID: 3016416

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.879558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.97623
• LogD (pH = 7.4): 4.359456
• Log P: 4.99398
• Molar Refractivity: 93.1382 cm^3
• Polarizability: 35.529884 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.51
• LOG S: -5.26
• Solubility (Water): 1.86e-03 g/l

DETAILS

DrugBank - DB04799

Drug information: experimental