52848397 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 6 1 1 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 12 12 13 13 13 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 15 6 7 5 7 23 6 11 12 9 10 14 17 10 23 24 15 25 16 26 14 18 19 27 16 28 29 30 31 20 32 21 33 22 34 22 35 36 1 1 1 1 2 3 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 10 17 14 13 27 1 1 9 7 23 10 8 24 1 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 4.5981 6.1279 7.1279 7.1279 7.6279 3.732 3.732 8.6279 7.6279 2.866 2.866 6.1279 9.1279 9.1279 10.1279 10.1279 10.6279 7.6279 8.2479 3.732 3.732 7.3179 2.3291 6.1279 5.5079 6.1279 8.8179 8.8179 10.4379 10.4379 11.2479 1.866 0.0613 1.6708 2.5981 1.366 0.366 0.866 -0.866 0.866 0 1.866 -0.134 -1.732 -1.732 1.366 0.366 -0.866 -2.5981 -0.866 -2.5981 -0.866 -1.732 1.732 0 2.486 -0.754 -2.269 0.056 -0.246 -0.866 -1.486 -3.135 -0.3291 -3.135 -0.3291 -1.732 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 11 12 13 13 15 18 19 20 21 6 7 5 7 6 11 12 15 16 18 19 16 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 527 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B000044000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E2032C1B2081008B40724624400A3F0A0610F3848983C30669808A0A2E19391842008608000E8C8071080000E00020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenyl-penta-2,4-dienenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenylpenta-2,4-dienenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>,4<I>Z</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenylpenta-2,4-dienenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenylpenta-2,4-dienenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-4-methyl-5-phenyl-penta-2,4-dienenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenyl-penta-2,4-dienenitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13ClN2S/c1-13(9-14-5-3-2-4-6-14)10-15(12-21)19-22-17-11-16(20)7-8-18(17)23-19/h2-11H,1H3/b13-9-,15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SCTGWURBCUBKGK-VIYDEIPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.0487973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13ClN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC1=CC=CC=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 C/C(=C/C1=CC=CC=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 2021.05.07 336.0487973 23 0 0 0 2 2 0 0 1 -1