58470568 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 63 16 8 8 8 8 8 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 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 2 3 3 4 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 14 15 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 31 31 31 32 32 34 34 35 35 36 36 37 37 38 11 13 12 25 31 27 59 33 63 33 13 14 9 12 39 40 16 41 42 12 13 43 44 14 17 19 17 18 20 21 22 45 23 24 20 46 47 26 48 29 49 27 50 28 51 27 28 30 33 52 30 53 54 32 55 56 34 35 36 57 37 58 38 60 38 61 62 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 63 11.6065 13.1901 5.4641 7.1962 19.1901 17.6901 11.6065 14.6901 15.1901 13.1901 10.6603 13.6901 12.1901 10.6603 8.9282 16.1901 9.7942 8.0622 9.7942 8.9282 16.6901 16.6901 8.0622 7.1962 6.3301 17.6901 7.1962 6.3301 17.6901 18.1901 4.5981 3.732 18.1901 3.732 2.866 2.866 2 2 15.2727 14.5824 14.6075 15.2977 13.7727 13.0824 9.7942 9.7942 8.3913 16.3801 16.3801 8.5991 7.1962 5.7932 18.0001 18.8101 4.1996 4.9966 4.269 2.866 7.7331 2.866 1.4631 1.4631 19.5001 0.1038 -2.433 1.799 2.799 -0.701 0.1651 -1.5057 -1.567 -2.433 -0.701 -0.201 -1.567 -0.701 -1.201 -0.201 -2.433 0.299 0.299 -1.701 -1.201 -1.567 -3.299 1.299 -0.201 1.299 -1.567 1.799 0.299 -3.299 -2.433 1.299 1.799 -0.701 2.799 1.299 3.299 1.799 2.799 -1.3549 -0.9564 -2.6451 -3.0436 -0.4889 -0.0904 0.919 -2.321 -1.511 -1.03 -3.836 1.609 -0.821 -0.011 -3.836 -2.433 0.8241 0.8241 3.109 0.679 3.109 3.919 1.489 3.109 -0.164 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 14 15 15 16 16 18 18 19 21 22 23 24 25 25 26 29 32 32 34 35 36 37 11 13 13 14 14 17 19 17 20 21 22 23 24 20 26 29 27 28 27 28 30 30 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 788 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000001600000003060C180000000005801F400001E04000800000C0CA1DE0230CFB2081608AC03A4F24C0083F8A0652A3848983D36ECD80D26BAE6B59B86792BE4C011EBF98798C8F08EA8000380000041005000070000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[6-(4-benzyloxy-3-hydroxy-phenyl)-1,3-benzothiazol-2-yl]-3-oxo-butyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[6-(3-hydroxy-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[6-(3-hydroxy-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[6-(3-hydroxy-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-oxidanylidene-4-[6-(3-oxidanyl-4-phenylmethoxy-phenyl)-1,3-benzothiazol-2-yl]butyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[6-(4-benzoxy-3-hydroxy-phenyl)-1,3-benzothiazol-2-yl]-3-keto-butyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H25NO5S/c33-25(12-9-20-7-4-8-24(15-20)31(35)36)18-30-32-26-13-10-23(17-29(26)38-30)22-11-14-28(27(34)16-22)37-19-21-5-2-1-3-6-21/h1-8,10-11,13-17,34H,9,12,18-19H2,(H,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DAOPYHDSZSGCQQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.14534407 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H25NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=C(C=C(C=C2)C3=CC4=C(C=C3)N=C(S4)CC(=O)CCC5=CC(=CC=C5)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=C(C=C(C=C2)C3=CC4=C(C=C3)N=C(S4)CC(=O)CCC5=CC(=CC=C5)C(=O)O)O 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 2021.10.14 523.14534407 38 0 0 0 0 0 0 0 1 -1