16564078 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 52 16 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 10 12 14 30 8 11 31 52 31 10 13 8 18 19 32 33 15 16 17 14 21 22 13 25 26 15 34 21 35 22 36 23 37 24 38 23 24 29 39 40 41 42 27 43 28 44 28 45 46 47 48 49 31 50 51 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 2 10 15 9 34 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 43 44 45 46 47 48 49 50 51 52 4.6783 6.7619 10.7619 6.2619 7.7619 4.6783 12.2619 11.2619 7.7619 5.2619 9.7619 3.732 3.732 6.2619 6.7619 8.2619 8.2619 12.7619 12.7619 14.2619 9.2619 9.2619 13.7619 13.7619 2.866 2.866 2 2 15.2619 6.2619 6.7619 10.6793 11.3695 6.4519 7.9519 7.9519 12.4519 12.4519 9.5719 9.5719 14.0719 14.0719 2.866 2.866 1.4631 1.4631 15.2619 15.8819 15.2619 5.7869 5.7869 6.5719 0.1033 0.1645 -1.5675 2.7626 1.8966 -1.5062 -2.4335 -2.4335 -1.5675 -0.7015 -1.5675 -0.2015 -1.2015 -0.7015 -1.5675 -2.4335 -0.7015 -3.2996 -1.5675 -2.4335 -2.4335 -0.7015 -3.2996 -1.5675 0.2985 -1.7015 -0.2015 -1.2015 -2.4335 1.0306 1.8966 -2.6456 -3.0441 -2.1044 -2.9705 -0.1645 -3.8365 -1.0306 -2.9705 -0.1645 -3.8365 -1.0306 0.9185 -2.3215 0.1085 -1.5115 -3.0535 -2.4335 -1.8135 1.4291 0.632 3.2996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 9 9 11 11 12 12 13 16 17 18 19 20 20 25 26 27 10 12 10 13 18 19 16 17 21 22 13 25 26 21 22 23 24 23 24 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 612 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A30006000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA5DE02B2CFB2081608AC0324F24C0083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E80790C0300E6000000000000100C000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-(p-tolylmethoxy)phenyl]vinyl]sulfanylacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]thio]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(<I>Z</I>)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]sulfanylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]sulfanylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]sulfanylethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-(4-methylbenzyl)oxyphenyl]vinyl]thio]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H21NO3S2/c1-17-6-8-19(9-7-17)15-29-20-12-10-18(11-13-20)14-23(30-16-24(27)28)25-26-21-4-2-3-5-22(21)31-25/h2-14H,15-16H2,1H3,(H,27,28)/b23-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YVWNAQMVANWEMP-UCQKPKSFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.09628588 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H21NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(C3=NC4=CC=CC=C4S3)SCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/C3=NC4=CC=CC=C4S3)\SCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.09628588 31 0 0 0 1 1 0 0 1 -1