52570082 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 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 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 15 16 17 17 18 18 19 19 20 14 16 7 8 6 8 21 7 10 11 9 13 21 14 22 15 23 13 16 17 24 15 25 18 19 26 20 27 20 28 29 1 1 1 1 1 2 3 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 9 8 21 13 24 12 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 8.6279 5.5443 5.5443 8.1279 4.5981 4.5981 6.1279 7.1279 3.732 3.732 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 10.4379 10.4379 11.2479 1.433 -2.1651 -0.3717 1.2377 2.1651 0.933 -0.067 0.433 0.433 1.433 -0.567 -0.433 -0.433 0.933 -0.067 -1.299 0.433 -1.299 0.433 -0.433 1.299 2.053 -1.187 -0.9699 -0.377 0.9699 -1.836 0.9699 -0.433 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 10 11 12 12 14 16 17 18 19 7 8 6 8 7 10 11 14 15 16 17 15 18 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 458 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 00000371C07B000046000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E2030C1B2081008B40724624400A3F0A0610F3848983C30669808A0A2E19391842008608000E8C8071080000E00020000020101000004000004020200000000000000 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-(2-chlorophenyl)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-(2-chlorophenyl)-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-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H8Cl2N2S/c17-12-5-6-15-14(8-12)20-16(21-15)11(9-19)7-10-3-1-2-4-13(10)18/h1-8H/b11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTQWRDQRKOLQRY-YRNVUSSQSA-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 2021.05.07 329.9785248 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H8Cl2N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.2 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)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)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 2021.05.07 329.9785248 21 0 0 0 1 1 0 0 1 -1