2-(1,4-diazepan-1-yl)-1,3-benzothiazole; trifluoroacetic acid

• ChemBase ID: 33082
• Molecular Formular: C14H16F3N3O2S
• Molecular Mass: 347.3559496
• Monoisotopic Mass: 347.09153243
• SMILES: c1(nc2c(s1)cccc2)N1CCCNCC1.O=C(O)C(F)(F)F
• Canonical SMILES: C1NCCN(CC1)c1nc2c(s1)cccc2.OC(=O)C(F)(F)F
• InChI: InChI=1S/C12H15N3S.C2HF3O2/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15;3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-9H2;(H,6,7)
• InChIKey: OVHPAXOQKSKRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-1,3-benzothiazole; trifluoroacetic acid
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-1,3-benzothiazole; trifluoroacetic acid
• Synonyms: 2-(1,4-Diazepan-1-yl)-1,3-benzothiazole trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD12026774
• PubChem SID: 160996389
• PubChem CID: 46736895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74002606
• LogD (pH = 7.4): 0.37278128
• Log P: 2.429797
• Molar Refractivity: 66.6514 cm^3
• Polarizability: 26.763626 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false