58470368 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 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 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 12 12 14 15 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 30 32 32 32 33 33 33 12 13 11 26 32 28 33 31 56 31 13 14 9 11 34 35 16 36 37 11 13 38 39 14 17 19 17 18 20 21 22 40 23 24 20 41 42 25 43 27 44 26 45 29 46 30 31 28 30 47 29 48 49 50 51 52 53 54 55 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 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 9.0084 10.592 4.5981 2.866 16.592 15.092 9.0084 12.092 12.592 10.592 11.092 8.0622 9.592 8.0622 6.3301 13.592 7.1962 5.4641 7.1962 6.3301 14.092 14.092 5.4641 4.5981 15.092 4.5981 15.092 3.732 3.732 15.592 15.592 5.4641 2 12.6746 11.9843 12.0094 12.6997 11.1746 10.4843 7.1962 7.1962 5.7932 13.782 13.782 6.001 4.5981 15.402 3.1951 16.212 5.7741 6.001 5.1541 1.69 1.4631 2.31 16.902 0.9698 -1.567 3.6651 2.6651 -3.299 -4.1651 -0.6397 -0.701 -1.567 0.1651 -0.701 0.6651 0.1651 -0.3349 0.6651 -1.567 1.1651 1.1651 -0.8349 -0.3349 -2.433 -0.701 2.1651 0.6651 -2.433 2.6651 -0.701 2.1651 1.1651 -1.567 -3.299 4.1651 2.1651 -0.4889 -0.0904 -1.779 -2.1776 0.3771 0.7756 1.7851 -1.4549 -0.6449 -2.97 -0.164 2.4751 0.0451 -0.164 0.8551 -1.567 3.6281 4.4751 4.702 2.702 1.8551 1.6281 -3.836 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 12 12 14 15 15 16 16 18 18 19 21 22 23 24 25 26 27 28 12 13 13 14 14 17 19 17 20 21 22 23 24 20 25 27 26 29 30 28 30 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0C81DE0232CFB2081608AC03A4F24C0083F8A0652A3848983D36ECD80D26BAE4B59B84712A64C011EAF98798C8F08EA8000380000041005000070000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxo-butyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxidanylidene-butyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-keto-butyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H23NO5S/c1-31-22-11-8-17(13-23(22)32-2)18-7-10-21-24(14-18)33-25(27-21)15-20(28)9-6-16-4-3-5-19(12-16)26(29)30/h3-5,7-8,10-14H,6,9,15H2,1-2H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNKDAWJZSPMISR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.12969401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H23NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CC3=C(C=C2)N=C(S3)CC(=O)CCC4=CC(=CC=C4)C(=O)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CC3=C(C=C2)N=C(S3)CC(=O)CCC4=CC(=CC=C4)C(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.12969401 33 0 0 0 0 0 0 0 1 -1