12002485 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 60 61 16 8 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 19 19 19 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 31 31 31 20 23 11 18 12 19 21 25 22 26 8 9 10 20 24 11 32 33 12 34 35 13 14 36 37 38 39 16 40 17 41 16 17 20 42 43 21 44 45 22 46 47 48 49 50 51 24 27 29 26 52 53 54 55 28 56 30 31 30 57 58 59 60 61 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 60 61 5.5443 11.7896 11.7896 14.4784 14.4784 10.1279 5.5443 10.3358 10.3358 9.1279 10.9236 10.9236 8.6279 8.6279 7.1279 7.6279 7.6279 12.7841 12.7841 6.1279 13.7352 13.7352 4.5981 4.5981 14.8851 14.8851 3.732 2.866 3.732 2.866 2 9.7252 10.9022 10.0073 10.9022 10.322 11.3385 10.8373 11.3385 8.9379 8.9379 7.3179 7.3179 12.4931 12.7193 13.1827 12.7193 13.692 13.4252 14.2925 13.4252 15.3158 14.2786 15.4599 14.2786 3.732 3.732 2.3291 2.31 1.4631 1.69 0.8047 -2.2872 2.2872 -1.4136 1.4136 0 -0.8047 -0.9781 0.9781 0 -1.7872 1.7872 0.866 -0.866 0 0.866 -0.866 -2.3917 2.3917 0 -2.0827 2.0827 0.5 -0.5 -0.5 0.5 1 0.5 -1 -0.5 1 -0.8705 -0.726 1.5039 0.726 -1.9372 -1.3264 2.4011 1.3264 1.403 -1.403 1.403 -1.403 -2.9391 -1.7751 2.8666 1.7751 -2.7012 -1.5457 2.3545 1.5457 -0.946 -0.3711 0.2677 0.3711 1.62 -1.62 -0.81 1.5369 1.31 0.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 13 14 15 15 23 23 24 27 28 29 20 23 20 24 13 14 16 17 16 17 24 27 29 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04000000000C08E1DE0632C1B3081408A4032462440083F0A0610A3848983C3864980B20A2E09191872008608000FAC8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H30N2O4S/c1-19-2-7-22-23(18-19)31-24(25-22)20-3-5-21(6-4-20)26-8-10-27-12-14-29-16-17-30-15-13-28-11-9-26/h2-7,18H,8-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDGFETVKBVOGLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.19262862 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H30N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CCOCCOCCOCCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CCOCCOCCOCCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.19262862 31 0 0 0 0 0 0 0 1 -1