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

• ChemBase ID: 5277
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: OC1=C(C(=O)c2c(scn2)C1=O)CCCCCCC
• Canonical SMILES: CCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2
• InChI: InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,17H,2-7H2,1H3
• InChIKey: CAPIRLKYURUNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-heptyl-6-hydroxy-4,7-dihydro-1,3-benzothiazole-4,7-dione
• IUPAC Traditional name: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione
• Synonyms: 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE

Database IDs

• PubChem SID: 160968706; 99444107
• PubChem CID: 5288033

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.93323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1999822
• LogD (pH = 7.4): 2.621761
• Log P: 3.2157052
• Molar Refractivity: 74.7342 cm^3
• Polarizability: 28.192764 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -4.27
• Solubility (Water): 1.48e-02 g/l

DETAILS

DrugBank - DB07636

Drug information: experimental