1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

• ChemBase ID: 6231
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: C(=O)([C@@H](N)CCCNC(=N)N)c1sc2c(n1)cccc2
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
• InChIKey: MAJHCCQPIDXPAN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
• IUPAC Traditional name: 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
• Synonyms: BENZOTHIAZOLE

Database IDs

• PubChem SID: 99445095; 160969656
• PubChem CID: 46937165

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.515556
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.016066
• LogD (pH = 7.4): -1.7429612
• Log P: 0.78305846
• Molar Refractivity: 88.2881 cm^3
• Polarizability: 31.273647 Å^3
• Polar Surface Area: 117.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.59
• LOG S: -3.35
• Solubility (Water): 1.30e-01 g/l

DETAILS

DrugBank - DB08624

Drug information: experimental