70147430 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 16 8 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 1 1 1 2 2 3 3 4 4 4 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 5 6 9 17 5 7 5 8 10 7 11 12 9 19 13 14 20 15 21 16 22 14 23 24 16 25 26 18 27 28 29 30 31 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 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 4.6783 8.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 7.7619 6.7619 2.866 2.866 8.2619 7.7619 2 2 9.2619 9.7619 6.4519 6.4519 2.866 2.866 8.8819 8.0719 1.4631 1.4631 9.8445 9.1542 9.2249 10.0719 10.2988 1.6038 -0.933 -0.0057 0.799 0.799 1.299 0.299 -0.067 -0.067 1.6651 1.799 -0.201 0.799 1.6651 1.299 0.299 -0.933 -1.799 -0.6039 2.202 2.419 -0.821 0.799 2.202 1.609 -0.011 -0.721 -0.3224 -2.109 -2.336 -1.489 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 6 6 7 8 9 10 11 12 13 15 5 6 5 7 8 10 7 11 12 9 13 14 15 16 14 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C072200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-m-phenetyl-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13NOS/c1-2-17-12-7-5-6-11(10-12)15-16-13-8-3-4-9-14(13)18-15/h3-10H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTNDSVZUQBAPAK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.07178521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.07178521 18 0 0 0 0 0 0 0 1 -1