44669537 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 7 7 7 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 2 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 13 5 14 15 12 13 24 7 8 9 10 16 9 25 10 26 27 28 12 17 18 19 29 30 31 32 33 34 20 35 21 36 22 37 23 24 23 38 22 39 40 41 1 1 1 1 1 1 2 3 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 16 6 35 20 38 23 2 1 19 13 24 23 41 20 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 12.2619 4.6783 7.2619 11.2619 9.2619 10.7619 10.7619 9.7619 9.7619 3.732 3.732 5.2619 12.7619 12.7619 8.2619 2.866 2.866 6.2619 7.7619 2 2 6.7619 6.7619 11.0719 11.0719 9.4519 9.4519 12.2249 13.0719 13.2988 13.2988 13.0719 12.2249 7.9519 2.866 2.866 8.0719 1.4631 1.4631 6.4519 1.2377 -1.299 -0.3717 2.1651 -1.299 -1.299 -0.433 -2.1651 -0.433 -2.1651 0.933 -0.067 0.433 -2.1651 -0.433 -1.299 1.433 -0.567 0.433 -0.433 0.933 -0.067 -0.433 1.299 0.1039 -2.702 0.1039 -2.702 -2.4751 -2.702 -1.8551 -0.743 0.1039 -0.123 -1.836 2.053 -1.187 0.1039 1.243 -0.377 -0.9699 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 7 8 11 11 12 17 18 21 11 13 12 13 7 8 9 10 9 10 12 17 18 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B000040000000000000000000000000016000000030600000000000005801F400001C04000000000C08815E0432C1B3081008B40724624400A3F0A0610A3848983C38649808A0A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]penta-2,4-dienenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]penta-2,4-dienenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]penta-2,4-dienenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]penta-2,4-dienenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]penta-2,4-dienenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]penta-2,4-dienenitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17N3S/c1-23(2)17-12-10-15(11-13-17)6-5-7-16(14-21)20-22-18-8-3-4-9-19(18)24-20/h3-13H,1-2H3/b6-5+,16-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTBLSLSGZBLXPO-OWRQJNCQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.11431873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C=CC=C(C#N)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)/C=C/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 68.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.11431873 24 0 0 0 2 2 0 0 1 -1