(1R,9S)-11-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 195121
• Molecular Formular: C20H17Cl2N3OS
• Molecular Mass: 418.33948
• Monoisotopic Mass: 417.04693854
• SMILES: c1(nc(c2c(cc(cc2)Cl)Cl)cs1)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1csc(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H17Cl2N3OS/c21-14-4-5-15(16(22)7-14)17-11-27-20(23-17)24-8-12-6-13(10-24)18-2-1-3-19(26)25(18)9-12/h1-5,7,11-13H,6,8-10H2
• InChIKey: GCFVUYPNDBTJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164251031
• PubChem CID: 1798751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5783634
• LogD (pH = 7.4): 4.5785203
• Log P: 4.578522
• Molar Refractivity: 111.777 cm^3
• Polarizability: 42.74307 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds