58828192 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 17 16 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 19 18 7 9 6 16 17 7 8 7 10 11 12 13 9 14 15 12 20 13 21 22 23 18 24 19 25 26 27 28 29 30 31 19 32 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 31 32 2 5.5443 10.1279 5.5443 7.1279 9.1279 6.1279 4.5981 4.5981 7.6279 7.6279 8.6279 8.6279 3.732 3.732 10.6279 10.6279 2.866 2.866 7.3179 7.3179 8.9379 8.9379 3.732 3.732 10.091 10.9379 11.1648 11.1648 10.9379 10.091 2.3291 1 -0.8047 -0 0.8047 -0 -0 -0 0.5 -0.5 0.866 -0.866 0.866 -0.866 1 -1 -0.866 0.866 0.5 -0.5 1.403 -1.403 1.403 -1.403 1.62 -1.62 -1.176 -1.403 -0.556 0.556 1.403 1.176 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 6 8 8 9 10 11 14 15 18 7 9 7 8 10 11 12 13 9 14 15 12 13 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000044000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E2432C1B3081008A4032462440083F0A0610F3848983C3866980820A2E19391842008608000E8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-1,3-benzothiazol-2-yl)-<I>N</I>,<I>N</I>-dimethylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloranyl-1,3-benzothiazol-2-yl)-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(5-chloro-1,3-benzothiazol-2-yl)phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13ClN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-9-11(16)5-8-14(13)19-15/h3-9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JTJKNVJLPWBSFH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.0487973 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H13ClN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.0487973 19 0 0 0 0 0 0 0 1 -1