60706017 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 17 16 7 7 7 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 2 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 17 7 8 6 10 23 7 9 20 7 21 22 9 11 12 13 14 15 24 16 25 17 26 18 27 16 28 29 19 19 30 20 1 1 1 1 1 1 2 1 3 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 9.7619 4.6783 6.7619 4.6783 11.7619 6.2619 5.2619 3.732 3.732 7.7619 2.866 2.866 8.2619 8.2619 2 2 9.2619 9.2619 9.7619 10.7619 6.8445 6.1542 6.4519 2.866 2.866 7.9519 7.9519 1.4631 1.4631 9.5719 -1.799 1.6038 -0.067 -0.0057 -0.067 0.799 0.799 1.299 0.299 -0.067 1.799 -0.201 -0.933 0.799 1.299 0.299 -0.933 0.799 -0.067 -0.067 1.0111 1.4096 -0.6039 2.419 -0.821 -1.47 1.336 1.609 -0.011 1.336 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 8 9 10 10 11 12 13 14 15 17 18 7 8 7 9 9 11 12 13 14 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 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 1 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 00000371C073000044000000000000000000000000016000000030600000000000005801F400001C06100000000C0AC15E2430C1B2C81008B40724624400A3F0A0610F384898BC38669808E0A2E19391942008609000E8C80F1080000E08000000020101001000000004020200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-ylmethylamino)-2-chloro-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-ylmethylamino)-2-chlorobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-ylmethylamino)-2-chlorobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-ylmethylamino)-2-chlorobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-ylmethylamino)-2-chloranyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-ylmethylamino)-2-chloro-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10ClN3S/c16-12-7-11(6-5-10(12)8-17)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XLYNBWIIGDWCAT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.0283962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10ClN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)CNC3=CC(=C(C=C3)C#N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)CNC3=CC(=C(C=C3)C#N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.0283962 20 0 0 0 0 0 0 0 1 -1