58427738 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 16 8 7 7 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 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 6 15 5 7 8 15 19 10 11 8 10 9 20 21 12 13 14 22 12 23 24 16 25 17 26 19 18 27 18 28 29 1 1 1 1 1 2 3 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 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 9.0084 5.4641 9.0084 11.592 6.3301 8.0622 4.5981 8.0622 3.732 7.1962 6.3301 7.1962 3.732 2.866 9.592 2.866 2 2 10.592 4.1996 4.9966 7.1962 5.7932 7.1962 4.269 2.866 2.866 1.4631 1.4631 0.0547 0.25 -1.5547 -0.75 -0.25 -0.25 -0.25 -1.25 0.25 0.25 -1.25 -1.75 1.25 -0.25 -0.75 1.75 0.25 1.25 -0.75 -0.7249 -0.7249 0.87 -1.56 -2.37 1.56 -0.87 2.37 -0.06 1.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 8 9 9 11 13 14 16 17 6 15 8 15 10 11 8 10 12 13 14 12 16 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 347 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0230C7B2081408B4072462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0200E00400004000001000080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyloxy-1,3-benzothiazole-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenylmethoxy-1,3-benzothiazole-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenylmethoxy-1,3-benzothiazole-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenylmethoxy-1,3-benzothiazole-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenylmethoxy-1,3-benzothiazole-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzoxy-1,3-benzothiazole-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N2OS/c16-9-15-17-13-7-6-12(8-14(13)19-15)18-10-11-4-2-1-3-5-11/h1-8H,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDYYUEBEIUPGJB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.05138412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)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=C(C=C1)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 2021.05.07 266.05138412 19 0 0 0 0 0 0 0 1 -1