59170015 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 54 55 56 57 58 59 16 8 8 8 7 7 6 6 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 11 12 10 18 19 22 24 26 7 9 34 11 13 10 30 31 11 14 15 16 17 32 33 13 20 23 16 35 17 36 37 38 19 39 40 41 42 21 43 25 28 24 44 45 25 46 47 48 49 27 50 51 29 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 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 54 55 56 57 58 59 5.5443 12.1279 14.6279 16.6279 10.1279 5.5443 10.6279 7.1279 9.1279 11.6279 6.1279 4.5981 4.5981 7.6279 7.6279 8.6279 8.6279 13.1279 13.6279 3.732 2.866 15.1279 3.732 16.1279 2.866 17.6279 18.1279 2 19.1279 10.0453 10.7356 12.2105 11.5202 10.4379 7.3179 7.3179 8.9379 8.9379 13.7105 13.0202 13.0453 13.7356 3.732 14.5453 15.2356 3.732 16.7105 16.0202 2.3291 18.2105 17.5202 17.5453 18.2356 2.31 1.4631 1.69 19.1279 19.7479 19.1279 2.9028 0.366 -0.5 -2.232 2.0981 1.2933 1.232 2.0981 2.0981 1.232 2.0981 2.5981 1.5981 1.232 2.9641 1.232 2.9641 0.366 -0.5 3.0981 2.5981 -1.366 1.0981 -1.366 1.5981 -2.232 -3.0981 3.0981 -3.0981 1.02 0.6215 1.4441 1.8426 2.635 0.6951 3.501 0.6951 3.501 0.5781 0.9766 -0.7121 -1.1106 3.7181 -1.5781 -1.9766 0.4781 -1.154 -0.7554 1.2881 -2.02 -1.6215 -3.3101 -3.7087 3.635 3.4081 2.5611 -3.7181 -3.0981 -2.4781 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 9 9 12 12 13 14 15 20 21 23 11 12 11 13 14 15 16 17 13 20 23 16 17 21 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C08E1DE0632C1B2C81408A4032462440083F0A0610A384898BC3864980B20A2E09191872008609000FAC8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)-<I>N</I>-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H30N2O3S/c1-3-11-26-13-15-28-16-14-27-12-10-24-20-7-5-19(6-8-20)23-25-21-9-4-18(2)17-22(21)29-23/h4-9,17,24H,3,10-16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YTVFMKCULNUWFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.19771400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCOCCOCCOCCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCOCCOCCOCCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.19771400 29 0 0 0 0 0 0 0 1 -1