34903263 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 17 16 7 7 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 2 2 3 3 4 5 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 18 6 7 5 7 21 6 12 13 9 10 14 15 10 21 22 16 17 20 18 23 19 24 16 25 17 26 27 28 19 29 30 31 32 1 1 1 1 2 3 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 9 7 21 10 22 8 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 2 5.5443 5.5443 8.1279 4.5981 4.5981 6.1279 8.6279 7.1279 7.6279 10.6279 3.732 3.732 9.1279 9.1279 10.1279 10.1279 2.866 2.866 11.6279 7.6279 7.3179 3.732 3.732 8.8179 8.8179 10.4379 10.4379 2.3291 11.6279 12.2479 11.6279 1 -0.8047 0.8047 1.732 0.5 -0.5 0 -0.866 0 -0.866 -0.866 1 -1 0 -1.732 -0 -1.732 0.5 -0.5 -0.866 0.866 -1.403 1.62 -1.62 0.5369 -2.269 0.5369 -2.269 -0.81 -1.486 -0.866 -0.246 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 8 8 11 11 12 13 14 15 18 6 7 5 7 6 12 13 14 15 16 17 18 19 16 17 19 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B000044000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E2032C1B2081008B40724624400A3F0A0610F3848983C30669808A0A2E19391842008608000E8C8071080000E40020000020001008004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(p-tolyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(p-tolyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11ClN2S/c1-11-2-4-12(5-3-11)8-13(10-19)17-20-15-9-14(18)6-7-16(15)21-17/h2-9H,1H3/b13-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZZHZXXFDQGICHL-MDWZMJQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0331472 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11ClN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0331472 21 0 0 0 1 1 0 0 1 -1