70382165 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 39 40 41 16 8 7 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 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 7 10 8 9 7 11 5 7 23 24 6 20 12 13 16 17 25 14 15 11 18 19 14 26 15 27 28 29 30 31 32 33 34 35 21 36 22 37 38 39 22 40 41 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 39 40 41 4.6783 10.7619 4.6783 6.2619 6.7619 7.7619 5.2619 11.2619 9.7619 3.732 3.732 8.2619 8.2619 9.2619 9.2619 12.2619 10.7619 2.866 2.866 6.2619 2 2 6.8445 6.1542 10.6419 7.9519 7.9519 9.5719 9.5719 12.2619 12.8819 12.2619 10.2249 10.4519 11.2988 2.866 2.866 5.6419 6.5719 1.4631 1.4631 1.6038 -0.067 -0.0057 0.799 -0.067 -0.067 0.799 -0.933 -0.067 1.299 0.299 -0.933 0.799 -0.933 0.799 -0.933 -1.799 1.799 -0.201 -0.933 1.299 0.299 1.0111 1.4096 -0.933 -1.47 1.336 -1.47 1.336 -1.553 -0.933 -0.313 -1.489 -2.336 -2.109 2.419 -0.821 -0.933 -1.47 1.609 -0.011 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 9 9 10 10 11 12 13 18 19 21 7 10 7 11 12 13 14 15 11 18 19 14 15 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 376 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A200040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E80790C0A00E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-isopropoxyphenyl)allyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-isopropoxyphenyl)allyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19NOS/c1-13(2)21-16-10-8-15(9-11-16)14(3)12-19-20-17-6-4-5-7-18(17)22-19/h4-11,13H,3,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUZLNYHGFLCYIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.11873540 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=CC=C(C=C1)C(=C)CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=CC=C(C=C1)C(=C)CC2=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 2021.05.07 309.11873540 22 0 0 0 0 0 0 0 1 -1