60837069 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 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 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 20 18 7 10 6 8 25 7 9 6 7 21 22 23 24 11 12 10 14 15 16 26 17 27 16 17 20 18 28 19 29 30 31 19 32 33 34 35 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 2 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 33 34 35 2 5.5443 8.6279 5.5443 7.1279 7.6279 6.1279 9.1279 4.5981 4.5981 10.1279 8.6279 10.1279 3.732 3.732 10.6279 9.1279 2.866 2.866 10.6279 7.7105 7.0202 7.0453 7.7356 8.9379 10.4379 8.0079 3.732 3.732 11.2479 8.8179 2.3291 10.091 10.9379 11.1648 2.6651 0.8603 0.799 2.4698 1.6651 0.799 1.6651 -0.067 2.1651 1.1651 -0.067 -0.933 -1.799 2.6651 0.6651 -0.933 -1.799 2.1651 1.1651 -2.6651 1.8771 2.2756 0.587 0.1885 1.336 0.4699 -0.933 3.2851 0.0451 -0.933 -2.336 0.8551 -2.9751 -3.202 -2.3551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 8 9 9 10 11 12 13 13 14 15 18 7 10 7 9 11 12 10 14 15 16 17 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 307 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B000044000000000000000000000000016000000030600000000000005801F400001C06100000000C0AC15E2432C1B2C81008A4032462440083F0A0610F384898BC3866980820A2E1D391842008609000E8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(5-chloranyl-1,3-benzothiazol-2-yl)ethyl]-4-methyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-1,3-benzothiazol-2-yl)ethyl-(p-tolyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15ClN2S/c1-11-2-5-13(6-3-11)18-9-8-16-19-14-10-12(17)4-7-15(14)20-16/h2-7,10,18H,8-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NKQWUSKJHJOFEF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.0644474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15ClN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NCCC2=NC3=C(S2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NCCC2=NC3=C(S2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.0644474 20 0 0 0 0 0 0 0 1 -1