66651461 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 17 16 8 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 1 1 5 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 7 9 11 14 20 14 9 10 13 7 8 21 22 12 14 9 17 11 15 16 23 24 25 26 27 28 18 29 19 30 31 32 19 33 34 35 36 37 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 1 6 12 14 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 7.7619 4.6783 9.2619 9.2619 4.6783 6.7619 7.7619 6.2619 5.2619 3.732 3.732 7.7619 4.9889 8.7619 2.866 2.866 6.7619 2 2 10.2619 6.1793 6.8695 8.3819 7.7619 7.1419 5.5783 5.1815 4.3996 2.866 2.866 7.3819 6.4519 1.4631 1.4631 10.2619 10.8819 10.2619 -1.8106 -0.7493 -1.6767 0.0554 0.8601 -0.8106 -0.8106 0.0554 0.0554 0.5554 -0.4446 0.1894 1.8106 -0.8106 1.0554 -0.9446 0.9214 0.5554 -0.4446 -1.6767 -1.0227 -1.4212 0.1894 0.8094 0.1894 1.618 2.4 2.0032 1.6754 -1.5646 0.9214 1.4584 0.8654 -0.7546 -2.2967 -1.6767 -1.0567 8 8 8 8 3 8 8 8 8 8 8 2 2 5 5 7 10 10 11 15 16 18 9 11 9 10 1 11 15 16 18 19 19 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 403 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 00000371E072300044000000000000000000000000016000000030000000000000005801F000001E06000000000C0A81D60632C9B30C1408AC0324F24C0083F0A0610A3848D83D3867984820B2E19191842008648000E8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-4-pentenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-chloranyl-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H17ClNO2S/c1-10(9-15(2,16)14(18)19-4)13-17(3)11-7-5-6-8-12(11)20-13/h5-8H,1,9H2,2-4H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GWFOGNMMKRZLBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0668527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17ClNO2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=C)C1=[N+](C2=CC=CC=C2S1)C)(C(=O)OC)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=C)C1=[N+](C2=CC=CC=C2S1)C)(C(=O)OC)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0668527 20 1 0 1 0 0 0 0 1 -1