25560436 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 17 16 7 7 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 2 2 3 3 4 5 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 18 19 13 6 7 5 7 20 6 8 9 10 13 21 14 22 12 20 12 15 16 23 14 24 17 25 18 26 19 27 19 28 29 1 1 1 1 2 3 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 10 7 20 12 23 11 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 2 5.5443 5.5443 8.1279 4.5981 4.5981 6.1279 3.732 3.732 7.1279 8.6279 7.6279 2.866 2.866 9.1279 9.1279 10.1279 10.1279 10.6279 7.6279 3.732 3.732 7.3179 2.3291 8.8179 8.8179 10.4379 10.4379 11.2479 1 -0.8047 0.8047 1.732 0.5 -0.5 0 1 -1 0 -0.866 -0.866 0.5 -0.5 -1.732 0 -1.732 -0 -0.866 0.866 1.62 -1.62 -1.403 -0.81 -2.269 0.5369 -2.269 0.5369 -0.866 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 8 9 11 11 13 15 16 17 18 6 7 5 7 6 8 9 13 14 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 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 00000371C07B000044000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E2030C1B2081008B40724624400A3F0A0610F3848983C30669808A0A2E19391842008608000E8C8071080000E00020000020001000004000004000200000000000000 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-phenyl-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-phenyl-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-phenylprop-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-phenylprop-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-phenyl-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-phenyl-acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H9ClN2S/c17-13-6-7-15-14(9-13)19-16(20-15)12(10-18)8-11-4-2-1-3-5-11/h1-9H/b12-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KONBWHOSNYBESS-XYOKQWHBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.0174972 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H9ClN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=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 C1=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 2021.05.07 296.0174972 20 0 0 0 1 1 0 0 1 -1