68279343 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 33 34 35 36 37 38 16 8 7 6 6 6 6 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 1 1 1 2 2 3 3 4 4 4 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 5 6 8 10 5 7 5 9 11 7 15 16 9 13 24 12 25 26 14 27 19 20 14 28 29 17 30 18 31 18 32 33 21 34 22 35 23 36 23 37 38 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 4.6783 8.2619 4.6783 6.2619 5.2619 3.732 3.732 7.7619 6.7619 9.2619 6.7619 9.7619 8.2619 7.7619 2.866 2.866 2 2 10.7619 9.2619 11.2619 9.7619 10.7619 6.4519 9.8445 9.1542 6.4519 8.8819 8.0719 2.866 2.866 1.4631 1.4631 11.0719 8.6419 11.8819 9.4519 11.0719 2.4698 -0.067 0.8603 1.6651 1.6651 2.1651 1.1651 0.799 0.799 -0.067 2.5311 -0.933 1.6651 2.5311 2.6651 0.6651 2.1651 1.1651 -0.933 -1.799 -1.799 -2.6651 -2.6651 0.2621 0.1451 0.5436 3.068 1.6651 3.068 3.2851 0.0451 2.4751 0.8551 -0.3961 -1.799 -1.799 -3.202 -3.202 8 8 8 8 8 8 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 8 11 12 12 13 15 16 17 19 20 21 22 5 6 5 7 9 11 7 15 16 9 13 14 19 20 14 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 371 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A20004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0300E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzyloxyphenyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoxyphenyl)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15NOS/c1-2-7-15(8-3-1)14-22-17-10-6-9-16(13-17)20-21-18-11-4-5-12-19(18)23-20/h1-13H,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACNHQLPZRHWIAD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.08743528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3 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 2021.05.07 317.08743528 23 0 0 0 0 0 0 0 1 -1