57183239 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 7 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 20 21 21 22 22 23 23 24 16 18 19 42 19 6 8 29 17 18 7 25 26 9 27 28 10 12 19 30 31 11 32 13 15 14 33 14 34 35 20 36 17 21 22 20 37 23 38 24 39 24 40 41 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 15 11 36 20 18 37 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 4.6783 13.7619 12.2619 9.7619 4.6783 10.7619 11.2619 9.2619 12.2619 8.2619 7.7619 9.7619 8.2619 9.2619 6.7619 3.732 3.732 5.2619 12.7619 6.2619 2.866 2.866 2 2 10.6542 11.3445 11.3695 10.6793 9.4519 12.1542 12.8445 7.9519 10.3819 7.9519 9.5719 6.4519 6.5719 2.866 2.866 1.4631 1.4631 14.0719 -0.0613 1.732 2.5981 0 -1.6708 0 0.866 -0.866 0.866 -0.866 -1.732 -1.732 -2.5981 -2.5981 -1.732 -0.366 -1.366 -0.866 1.732 -0.866 0.134 -1.866 -0.366 -1.366 -0.6106 -0.2121 1.4766 1.0781 0.5369 0.2554 0.654 -0.3291 -1.732 -3.135 -3.135 -2.269 -0.3291 0.754 -2.486 -0.056 -1.676 2.269 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 5 5 8 8 10 11 12 13 15 16 16 17 21 22 23 16 18 17 18 10 12 11 13 14 14 20 17 21 22 23 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100800000C08C1DE0430C9B2C81208AC0324F24C0083F0A0610A384898BD3864980820B2E09191846008649000E8C8073480000E00000040000001000000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[2-(1,3-benzothiazol-2-yl)vinyl]anilino]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]amino]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[2-(1,3-benzothiazol-2-yl)vinyl]anilino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O2S/c22-19(23)9-4-12-20-15-6-3-5-14(13-15)10-11-18-21-16-7-1-2-8-17(16)24-18/h1-3,5-8,10-11,13,20H,4,9,12H2,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HMLYTRYZIVWEBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)NCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)NCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.10889899 24 0 0 0 1 0 1 0 1 -1