58797754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 19 20 19 11 20 7 8 12 20 21 7 9 14 22 23 13 15 10 24 17 19 12 13 16 25 18 26 16 27 28 18 29 30 31 32 21 1 1 1 1 1 1 2 3 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2 9.0084 5.4641 9.0084 11.592 3.732 4.5981 6.3301 3.732 2.866 8.0622 8.0622 7.1962 2.866 6.3301 7.1962 2 2 2.866 9.592 10.592 4.1996 4.9966 4.269 7.1962 2.866 5.7932 7.1962 1.4631 1.4631 3.4766 3.0781 2.5 -0.6953 -0.5 -2.3047 -1.5 -0.5 -1 -1 0.5 1 -1 -2 -0.5 -1 -2 -2.5 0.5 -0.5 2 -1.5 -1.5 -1.475 -1.475 0.81 0.12 -1.62 -2.31 -3.12 0.81 -0.81 1.8923 2.5826 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 8 8 9 10 11 11 12 14 15 17 11 20 12 20 9 14 13 15 10 17 12 13 16 18 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B200040100000000000000000000000016000000030600000000000005801F400001E04400000014C0CA1DE0230C7B2081408B4072462440083F8A0612A3848983C366CB80C26A2E4B19B863828E4C011E8E817B0C0600E00400204000001000080040800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[3-(bromomethyl)benzyl]oxy-1,3-benzothiazole-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11BrN2OS/c17-8-11-2-1-3-12(6-11)10-20-13-4-5-14-15(7-13)21-16(9-18)19-14/h1-7H,8,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFTMCXQLHGHRCJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.97755 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11BrN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)CBr)COC2=CC3=C(C=C2)N=C(S3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)CBr)COC2=CC3=C(C=C2)N=C(S3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.97755 21 0 0 0 0 0 0 0 1 -1