8273177 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 16 8 7 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 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 16 18 12 41 6 7 11 17 18 24 9 10 12 25 26 13 14 15 13 27 14 28 29 30 31 32 33 34 35 19 36 17 20 21 19 24 22 37 23 38 23 39 40 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 15 8 36 19 24 18 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 4.6783 12.7619 10.7619 4.6783 7.2619 9.7619 11.2619 7.7619 9.2619 9.2619 11.2619 12.2619 8.2619 8.2619 6.7619 3.732 3.732 5.2619 6.2619 2.866 2.866 2 2 6.7619 10.6793 11.3695 9.5719 9.5719 11.7988 11.5719 10.7249 12.8445 12.1542 7.9519 7.9519 6.4519 2.866 2.866 1.4631 1.4631 13.3819 1.2377 -2.1651 -0.433 -0.3717 2.1651 -0.433 -1.299 -0.433 -1.299 0.433 0.433 -1.299 -1.299 0.433 -0.433 0.933 -0.067 0.433 0.433 1.433 -0.567 0.933 -0.067 1.299 -1.5111 -1.9096 -1.836 0.9699 0.123 0.9699 0.743 -1.087 -0.6885 -1.836 0.9699 -0.9699 2.053 -1.187 1.243 -0.377 -2.1651 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 8 8 9 10 16 16 17 20 21 22 16 18 17 18 9 10 13 14 13 14 17 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000800000C08E1DE0632C1B3081208B40724624400A3F0A0610A3848983C3864980AB0A2E09191842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N3OS/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JQYSXGYOLZCKJX-NTCAYCPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.10923335 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCO)C1=CC=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCO)C1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.10923335 24 0 0 0 1 1 0 0 1 -1