59693505 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 17 16 7 7 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 3 1 1 2 2 3 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 13 7 8 5 6 7 22 8 9 12 23 24 11 10 13 25 14 26 15 27 28 29 30 14 31 16 32 17 18 19 22 20 33 21 34 21 35 36 1 1 1 1 1 2 3 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 11 7 27 15 16 32 3 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 2 5.5443 5.5443 8.1279 4.5981 5.855 6.1279 4.5981 3.732 3.732 7.1279 6.8335 2.866 2.866 7.6279 8.6279 9.1279 9.1279 10.1279 10.1279 10.6279 8.6279 5.8344 5.2411 3.732 3.732 7.4379 6.9613 7.4401 6.7056 2.3291 7.3179 8.8179 10.4379 10.4379 11.2479 1.7513 -0.0534 1.556 -2.7128 1.2513 2.5066 0.7513 0.2513 1.7513 -0.2487 0.7513 2.7128 1.2513 0.2513 -0.1147 -0.1147 -0.9807 0.7513 -0.9807 0.7513 -0.1147 -1.8468 3.1262 2.5939 2.3713 -0.8687 1.2882 2.1061 2.8406 3.3195 -0.0587 -0.6516 1.2882 -1.5177 1.2882 -0.1147 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 2 2 3 3 5 5 8 9 10 11 13 16 16 17 18 19 20 7 8 5 7 8 9 10 13 14 15 14 17 18 19 20 21 21 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B000044000000000000000000000000016000000030600000000000005801F400001C06000000000C0AC15E2432C1B30C1008B40724624400A3F0A0610F3848D83C38669808A0A2E19391842008608000E8C80F1080800E80020000021001000004000004200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-chloranyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14ClN2S/c1-2-21-16-11-15(19)8-9-17(16)22-18(21)10-7-13-5-3-4-6-14(13)12-20/h3-11H,2H2,1H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BTAZEPJCDNHPAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.0566223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14ClN2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.0566223 22 0 0 0 1 0 1 0 1 -1