67124507 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 42 43 44 45 46 47 48 49 50 51 17 16 8 8 8 7 6 6 6 6 6 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 23 23 24 25 25 26 26 27 27 28 28 30 30 30 31 31 31 29 11 14 9 10 22 30 22 11 15 8 12 13 18 22 16 17 11 32 33 16 34 17 35 15 20 21 36 37 19 38 25 26 23 39 24 40 24 41 42 27 43 28 44 29 45 29 46 31 47 48 49 50 51 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 7 22 18 19 38 3 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 42 43 44 45 46 47 48 49 50 51 15.2619 4.6783 6.7619 10.7619 12.2619 4.6783 9.7619 10.7619 7.7619 6.2619 5.2619 9.2619 9.2619 3.732 3.732 8.2619 8.2619 11.2619 12.2619 2.866 2.866 11.2619 2 2 12.7619 12.7619 13.7619 13.7619 14.2619 11.2619 10.7619 6.8445 6.1542 9.5719 9.5719 7.9519 7.9519 10.9519 2.866 2.866 1.4631 1.4631 12.4519 12.4519 14.0719 14.0719 11.7368 11.7368 10.2249 10.4519 11.2988 1.6651 2.4698 0.799 -0.933 -0.067 0.8603 0.799 0.799 0.799 1.6651 1.6651 1.6651 -0.067 2.1651 1.1651 1.6651 -0.067 1.6651 1.6651 2.6651 0.6651 -0.067 2.1651 1.1651 2.5311 0.799 2.5311 0.799 1.6651 -1.799 -2.6651 1.8771 2.2756 2.202 -0.6039 2.202 -0.6039 2.202 3.2851 0.0451 2.4751 0.8551 3.068 0.2621 3.068 0.2621 -2.1976 -1.4005 -2.3551 -3.202 -2.9751 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 9 9 12 13 14 14 15 19 19 20 21 23 25 26 27 28 11 14 11 15 12 13 18 16 17 16 17 15 20 21 25 26 23 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30004400000000000000000000000001600000003060C000000000005801F400001E06000000000C0EA1DE2232CFB2081408AC0324F24C0483F8A0612F3848983D366ED80E26B2E5B79B873828E4C011F8E98798C8A08E24000000000001004800000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)acrylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20ClNO3S/c1-2-29-25(28)21(15-17-7-11-19(26)12-8-17)18-9-13-20(14-10-18)30-16-24-27-22-5-3-4-6-23(22)31-24/h3-15H,2,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHEIHJQLILOYDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.0852424 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20ClNO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(=CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(=CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.0852424 31 0 0 0 1 0 1 0 1 -1