56401173 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 17 16 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 18 11 13 7 9 12 13 24 7 14 25 26 27 28 10 15 16 10 17 29 12 20 21 18 24 30 31 18 32 19 33 19 34 35 22 36 23 37 23 38 39 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 15 8 32 18 13 1 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 6.7619 4.6783 6.7619 4.6783 7.2619 6.7619 6.2619 6.2619 6.2619 6.7619 3.732 3.732 5.2619 6.2619 6.7619 5.2619 5.2619 6.2619 4.7619 2.866 2.866 2 2 6.7619 7.2368 7.2368 5.7869 5.7869 7.3819 5.7869 5.7869 7.3819 4.9519 4.9519 4.1419 2.866 2.866 1.4631 1.4631 4.6962 4.6349 -0.5 3.0254 -4.8301 -2.232 -1.366 2.0981 0.366 1.232 4.3301 3.3301 3.8301 -3.0981 2.9641 2.0981 0.366 3.8301 1.232 4.8301 2.8301 4.3301 3.3301 -3.9641 -2.6306 -1.8335 -0.9675 -1.7646 1.232 -2.6996 -3.4966 2.9641 2.635 -0.1709 1.232 5.4501 2.2101 4.6401 3.0201 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 8 9 9 11 11 12 16 17 20 21 22 11 13 12 13 10 16 10 17 12 20 21 19 19 22 23 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 489 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07B200044000000000000000000000000016000000030600000000000005801F400001E06000000000C0EA1DE0230C7B2081408B4072462440083F8A0612A3848983C366C980CA6A2E4B19BC63828E4C011E8E80F90C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenoxy]butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenoxy]butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenoxy]butanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenoxy]butanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]phenoxy]butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenoxy]butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClN2OS/c20-16(19-22-17-8-1-2-9-18(17)24-19)13-14-6-5-7-15(12-14)23-11-4-3-10-21/h1-2,5-9,12-13H,3-4,11H2/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FQDAPRNSFJGFRW-DTQAZKPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.0593620 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15ClN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.9 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)OCCCC#N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCCCC#N)/Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.0593620 24 0 0 0 1 1 0 0 1 -1