15404589 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 62 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 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 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 25 27 27 28 29 29 30 30 31 31 32 26 27 11 16 12 17 20 22 21 23 8 9 10 26 28 11 33 34 12 35 36 13 14 37 38 39 40 18 41 19 42 18 19 24 20 43 44 21 45 46 47 48 49 50 51 52 23 53 54 55 56 25 57 26 58 28 29 30 31 59 32 60 32 61 62 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 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 24 15 57 25 58 26 2 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 62 4.6783 12.4236 12.4236 15.1123 15.1123 10.7619 4.6783 10.9698 10.9698 9.7619 11.5576 11.5576 9.2619 9.2619 7.7619 13.4181 13.4181 8.2619 8.2619 14.3692 14.3692 15.5191 15.5191 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 10.3592 11.5362 10.6412 11.5362 10.956 11.9724 11.4713 11.9724 9.5719 9.5719 13.1271 13.3533 13.8167 13.3533 7.9519 7.9519 14.3259 14.0592 14.9264 14.0592 15.9497 14.9126 16.0939 14.9126 6.4519 6.5719 2.866 2.866 1.4631 1.4631 1.6708 -2.2872 2.2872 -1.4136 1.4136 0 0.0613 -0.9781 0.9781 0 -1.7872 1.7872 0.866 -0.866 0 -2.3917 2.3917 0.866 -0.866 -2.0827 2.0827 -0.5 0.5 0 0.866 0.866 1.366 0.366 1.866 -0.134 1.366 0.366 -0.8705 -0.726 1.5039 0.726 -1.9372 -1.3264 2.4011 1.3264 1.403 -1.403 -2.9391 -1.7751 2.8666 1.7751 1.403 -1.403 -2.7012 -1.5457 2.3545 1.5457 -0.946 -0.3711 0.2677 0.3711 -0.5369 1.403 2.486 -0.754 1.676 0.056 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 27 27 28 29 30 31 26 27 26 28 13 14 18 19 18 19 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04000000000C08E1DE0630C1B3081408A4032462440083F0A0610A3848983C3864980B20A2E09191872008608000FAC8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 13-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]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-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]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-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H30N2O4S/c1-2-4-24-23(3-1)26-25(32-24)10-7-21-5-8-22(9-6-21)27-11-13-28-15-17-30-19-20-31-18-16-29-14-12-27/h1-10H,11-20H2/b10-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGBDFFSOBZEWNG-JXMROGBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.19262862 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H30N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCOCCOCCOCCN1C2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCOCCOCCOCCN1C2=CC=C(C=C2)/C=C/C3=NC4=CC=CC=C4S3 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 2021.10.14 454.19262862 32 0 0 0 1 1 0 0 1 -1