70394418 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 17 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 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 20 20 21 21 22 22 23 6 13 17 7 9 14 17 6 7 24 25 8 26 27 28 29 30 31 11 12 15 16 18 15 32 16 33 14 20 21 34 35 19 19 36 37 22 38 23 39 23 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 6 1 5 8 26 3 1 18 10 36 19 37 17 2 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 13.7619 4.6783 10.7619 4.6783 12.2619 12.7619 11.2619 12.2619 9.7619 7.7619 9.2619 9.2619 3.732 3.732 8.2619 8.2619 5.2619 6.7619 6.2619 2.866 2.866 2 2 12.8445 12.1542 13.0719 10.6793 11.3695 11.7249 11.9519 12.7988 9.5719 9.5719 7.9519 7.9519 6.4519 6.5719 2.866 2.866 1.4631 1.4631 -1.366 2.0368 0.366 0.4273 -0.5 -1.366 -0.5 -2.232 0.366 0.366 1.232 -0.5 1.732 0.7321 1.232 -0.5 1.232 0.366 1.232 2.232 0.2321 1.732 0.7321 -0.2879 0.1106 -0.8291 -0.7121 -1.1106 -1.922 -2.769 -2.542 1.769 -1.0369 1.769 -1.0369 -0.1709 1.769 2.8521 -0.3879 2.042 0.4221 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 9 9 10 10 11 12 13 13 14 20 21 22 13 17 14 17 1 11 12 15 16 15 16 14 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A200044000000000000000000000000016000000030600000000000005801F400001E06000000000C0FA1DE4232C7B2081408A4032462440083F8A0612A3848983C366E980C26A2E4B19B863828E4C011E8E80790C0000E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-[4-(3-chlorobutoxy)phenyl]vinyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-[4-(3-chlorobutoxy)phenyl]ethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-2-[4-(3-chlorobutoxy)phenyl]ethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-[4-(3-chlorobutoxy)phenyl]ethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-[4-(3-chloranylbutoxy)phenyl]ethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-[4-(3-chlorobutoxy)phenyl]vinyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18ClNOS/c1-14(20)12-13-22-16-9-6-15(7-10-16)8-11-19-21-17-4-2-3-5-18(17)23-19/h2-11,14H,12-13H2,1H3/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PSGKXGFTJMFJAL-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.0797631 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18ClNOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2)Cl 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 2021.05.07 343.0797631 23 1 0 1 1 1 0 0 1 -1