3-(1,3-benzothiazol-2-yl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

• ChemBase ID: 273325
• Molecular Formular: C14H12N2S2
• Molecular Mass: 272.38848
• Monoisotopic Mass: 272.04419039
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCC2)N
• Canonical SMILES: Nc1sc2c(c1c1nc3c(s1)cccc3)CCC2
• InChI: InChI=1S/C14H12N2S2/c15-13-12(8-4-3-7-10(8)17-13)14-16-9-5-1-2-6-11(9)18-14/h1-2,5-6H,3-4,7,15H2
• InChIKey: JYQDQPALXJXKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• Synonyms: 3-(1,3-benzothiazol-2-yl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

Database IDs

• MDL Number: MFCD03651646
• PubChem SID: 164329235
• PubChem CID: 2363742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.395795
• LogD (pH = 7.4): 4.395878
• Log P: 4.395879
• Molar Refractivity: 86.0157 cm^3
• Polarizability: 30.33121 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.913

Product Information

• Purity: 95%