72054379 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 37 17 16 7 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 1 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 21 11 14 6 17 18 10 14 23 8 9 12 13 15 12 24 13 25 11 19 20 26 27 16 16 28 23 29 30 31 32 33 34 21 35 22 36 22 37 1 1 1 1 1 1 1 2 3 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 15 7 28 16 14 23 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 37 2 5.5443 11.6279 5.5443 8.1279 10.6279 8.6279 10.1279 10.1279 4.5981 4.5981 9.1279 9.1279 6.1279 7.6279 7.1279 12.1279 12.1279 3.732 3.732 2.866 2.866 7.6279 10.4379 10.4379 8.8179 8.8179 7.3179 11.591 12.4379 12.6648 12.6648 12.4379 11.591 3.732 3.732 2.3291 1 -0.8047 -0.866 0.8047 1.732 -0.866 -0.866 -1.732 0 0.5 -0.5 -1.732 0 0 -0.866 0 -1.732 -0 1 -1 0.5 -0.5 0.866 -2.269 0.5369 -2.269 0.5369 -1.403 -2.042 -2.269 -1.422 -0.31 0.5369 0.31 1.62 -1.62 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 2 2 4 4 6 6 7 7 8 9 10 10 11 15 19 20 21 11 14 10 14 8 9 12 13 12 13 11 19 20 16 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07B000044000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E2432C1B3081008B40724624400A3F0A0610F3848983C38669808A0A2E19391842008608000E8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14ClN3S/c1-22(2)15-6-3-12(4-7-15)9-13(11-20)18-21-16-10-14(19)5-8-17(16)23-18/h3-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AMRSWVSMOXACMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.0596963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14ClN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)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 CN(C)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 68.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.0596963 23 0 0 0 1 0 1 0 1 -1