(1S,9S)-11-[2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219741
• Molecular Formular: C23H20N4O2S
• Molecular Mass: 416.4955
• Monoisotopic Mass: 416.1306969
• SMILES: c1(nc2c(s1)cc(C(=O)N1C[C@H]3c4n(c(=O)ccc4)C[C@@H](C1)C3)cc2)n1cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)sc(n2)n1cccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H20N4O2S/c28-21-5-3-4-19-17-10-15(13-27(19)21)12-26(14-17)22(29)16-6-7-18-20(11-16)30-23(24-18)25-8-1-2-9-25/h1-9,11,15,17H,10,12-14H2
• InChIKey: NXSHURZPTQEOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[2-(pyrrol-1-yl)-1,3-benzothiazole-6-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275651
• PubChem CID: 16409633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5416305
• LogD (pH = 7.4): 2.5416992
• Log P: 2.5417
• Molar Refractivity: 127.4611 cm^3
• Polarizability: 44.567455 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds