59170017 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 18 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 26 26 17 18 8 9 6 7 14 10 23 24 17 19 8 27 28 12 13 29 30 10 31 32 33 34 15 16 17 15 35 16 36 37 38 39 40 41 19 20 22 21 42 25 26 25 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 5.5443 12.1279 10.1279 14.6279 5.5443 10.6279 9.1279 11.6279 13.1279 13.6279 7.1279 8.6279 8.6279 10.6279 7.6279 7.6279 6.1279 4.5981 4.5981 3.732 2.866 3.732 15.1279 15.1279 2.866 2 10.0453 10.7356 12.2105 11.5202 13.7105 13.0202 13.0453 13.7356 8.9379 8.9379 11.1648 10.9379 10.091 7.3179 7.3179 3.732 3.732 14.591 15.4379 15.6648 15.6648 15.4379 14.591 2.3291 2.31 1.4631 1.69 2.0368 -0.5 1.232 -1.366 0.4273 0.366 1.232 0.366 -0.5 -1.366 1.232 2.0981 0.366 2.0981 2.0981 0.366 1.232 1.732 0.7321 2.232 1.732 0.2321 -2.232 -0.5 0.7321 2.232 0.154 -0.2446 0.5781 0.9766 -0.2879 0.1106 -1.5781 -1.9766 2.635 -0.1709 1.7881 2.635 2.4081 2.635 -0.1709 2.8521 -0.3879 -2.542 -2.769 -1.922 -0.81 0.0369 -0.19 0.4221 2.769 2.542 1.6951 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 11 11 12 13 18 18 19 20 21 22 17 18 17 19 12 13 15 16 15 16 19 20 22 21 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C08E1DE0632C1B3081408A4032462440083F0A0610A3848983C3864980A20A2E09191872008608000F8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[2-(dimethylamino)ethoxy]ethyl]-<I>N</I>-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-[2-[N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27N3OS/c1-16-5-10-19-20(15-16)26-21(22-19)17-6-8-18(9-7-17)24(4)12-14-25-13-11-23(2)3/h5-10,15H,11-14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZSHSFRDQKCDRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.18748367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N(C)CCOCCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N(C)CCOCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.18748367 26 0 0 0 0 0 0 0 1 -1