6602843 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 35 16 16 8 8 8 8 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 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 2 2 3 3 4 4 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 23 24 24 24 26 27 27 28 28 29 29 30 30 31 31 32 32 34 34 34 62 5 6 9 16 25 26 14 15 27 54 33 34 12 13 18 21 25 25 28 14 35 36 15 37 38 39 40 41 42 19 20 18 22 23 26 22 43 23 44 24 45 46 47 48 27 49 50 51 52 53 29 30 31 55 32 56 33 57 33 58 59 60 61 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 60 61 62 8.2637 1.4766 0.9766 1.4766 2.4766 0.4766 5.674 0.9374 1.4766 2.2856 2.5644 0.6106 2.3426 0.6106 2.3426 1.4766 1.4766 1.4766 0.6106 2.3426 3.2367 0.6106 2.3426 3.9798 1.9766 0.6676 4.9309 2.1576 1.1631 2.7454 0.7564 2.3387 1.3442 1.5252 0 0.3985 2.5547 2.9532 0.3985 0 2.9532 2.5547 0.0736 2.8796 3.7252 2.9456 0.0736 2.8796 3.4913 4.2709 0.0779 5.4194 4.6398 6.2637 0.7987 3.362 0.1398 2.7031 1.0236 1.8897 2.0268 9.2637 6.9476 11.3126 5.7738 14.3126 11.3126 11.3126 6.0046 1.3106 12.3126 6.7249 4.9648 12.8126 12.8126 13.8126 13.8126 10.3126 8.3126 7.3126 9.8126 9.8126 7.0339 8.8126 8.8126 6.3648 5.7738 6.7249 6.6738 4.0512 3.9467 3.2422 3.0332 2.3287 2.2242 0.5016 12.9203 12.23 12.23 12.9203 14.3953 13.705 13.705 14.3953 10.1226 10.1226 7.4156 7.5813 8.5026 8.5026 5.983 5.8173 6.9164 7.0555 7.2212 6.1962 4.4483 3.307 2.9684 1.8271 0.1372 0 0.866 6.9476 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 16 16 17 17 18 19 20 28 28 29 30 31 32 25 26 18 25 19 20 22 23 26 22 23 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 791 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006010000000000000000000000001000000003C6080000000000000014000001E04004800000C0CE5D806B3C78300060AA00224426470C218116022000988180E6C880E362284B99B87702866C01198E807B0C0000E10400000000000002080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)imino-4-(4-morpholinosulfonylphenyl)thiazol-3-yl]propan-1-ol;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)imino-4-[4-(4-morpholinylsulfonyl)phenyl]-3-thiazolyl]-1-propanol;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)imino-4-(4-morpholinosulfonylphenyl)-4-thiazolin-3-yl]propan-1-ol;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27N3O5S2.BrH/c1-30-20-7-5-19(6-8-20)24-23-26(11-2-14-27)22(17-32-23)18-3-9-21(10-4-18)33(28,29)25-12-15-31-16-13-25;/h3-10,17,27H,2,11-16H2,1H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKSJEAXFJYBECN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.06538 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28BrN3O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 570.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)CCCO.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)CCCO.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.06538 34 0 0 0 0 0 0 0 2 -1