3-(1,3-benzothiazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 225083
• Molecular Formular: C20H19N3OS
• Molecular Mass: 349.44936
• Monoisotopic Mass: 349.12488324
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3OS/c24-19(9-10-20-23-17-7-3-4-8-18(17)25-20)21-12-11-14-13-22-16-6-2-1-5-15(14)16/h1-8,13,22H,9-12H2,(H,21,24)
• InChIKey: VTXTYDFVZUOECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164280993
• PubChem CID: 9440436

CALCULATED PROPERTIES

• Acid pKa: 15.576114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5899253
• LogD (pH = 7.4): 3.5900278
• Log P: 3.590029
• Molar Refractivity: 99.6357 cm^3
• Polarizability: 40.880436 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds