52540265 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 16 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 20 21 22 22 22 23 23 23 24 24 25 25 7 9 11 19 13 22 12 23 19 8 9 8 16 17 11 14 15 19 26 27 13 14 18 28 18 29 20 31 21 32 30 21 33 34 24 35 36 37 38 39 25 40 41 42 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 39 40 41 42 4.6783 6.7619 9.7619 10.7619 8.2619 4.6783 3.732 3.732 5.2619 8.2619 6.2619 9.7619 9.2619 9.2619 7.7619 2.866 2.866 8.2619 7.7619 2 2 9.2619 11.2619 9.7619 9.2619 6.8445 6.1542 9.5719 7.1419 7.9519 2.866 2.866 1.4631 1.4631 8.7869 8.7869 11.7988 11.5719 10.7249 10.3819 8.6419 9.5719 3.7688 2.0981 -1.366 0.366 2.9641 2.1594 3.4641 2.4641 2.9641 1.232 2.9641 0.366 -0.5 1.232 0.366 3.9641 1.9641 -0.5 2.0981 3.4641 2.4641 -2.232 1.232 -3.0981 -3.9641 3.1761 3.5747 1.769 0.366 -1.0369 4.5841 1.3441 3.7741 2.1541 -1.8335 -2.6306 0.9221 1.769 1.542 -3.0981 -3.9641 -4.501 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 10 10 12 12 13 15 16 17 20 7 9 8 9 8 16 17 14 15 13 14 18 18 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0483F8A0652A3848983D36ECD80F26B2E4B59B87392AE4C011FAE987DAEC3CCE20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 4-allyloxy-3-methoxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-4-prop-2-enoxybenzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxy-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-allyloxy-3-methoxy-benzoic acid 1,3-benzothiazol-2-ylmethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO4S/c1-3-10-23-15-9-8-13(11-16(15)22-2)19(21)24-12-18-20-14-6-4-5-7-17(14)25-18/h3-9,11H,1,10,12H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSMYUAHDXGOFJT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2)OCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2)OCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.08782920 25 0 0 0 0 0 0 0 1 -1