66702902 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 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 9 19 6 8 10 19 20 6 7 21 22 23 24 13 14 11 12 10 11 15 25 15 26 16 27 17 28 29 18 30 18 31 32 20 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 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 9.8744 6.3301 9.8744 12.458 4.5981 5.4641 3.732 7.1962 8.9282 8.9282 8.0622 7.1962 2.866 3.732 8.0622 2 2.866 2 10.458 11.458 4.9966 4.1996 5.0656 5.8626 8.0622 6.6592 2.866 4.269 8.0622 1.4631 2.866 1.4631 0.8047 1 -0.8047 0 1 0.5 0.5 0.5 0.5 -0.5 1 -0.5 1 -0.5 -1 0.5 -1 -0.5 0 0 1.475 1.475 0.0251 0.0251 1.62 -0.81 1.62 -0.81 -1.62 0.81 -1.62 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 8 8 9 9 10 12 13 14 16 17 9 19 10 19 13 14 11 12 10 11 15 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 361 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0230C7B2081408B4072462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0A00E00400004000001000080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-phenethoxy-1,3-benzothiazole-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N2OS/c17-11-16-18-14-7-6-13(10-15(14)20-16)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AGXPPHIRGQTVIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.06703418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCOC2=CC3=C(C=C2)N=C(S3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCOC2=CC3=C(C=C2)N=C(S3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.06703418 20 0 0 0 0 0 0 0 1 -1