70441884 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 16 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 10 15 7 9 11 43 17 10 16 17 21 36 17 18 29 10 12 13 11 14 12 30 14 31 32 16 19 20 33 34 35 22 37 23 38 24 25 23 39 40 26 41 27 42 28 44 28 45 46 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 7 2 17 18 29 3 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 4.6783 9.2619 8.2619 11.2619 4.6783 11.2619 9.7619 6.2619 8.2619 5.2619 7.7619 6.7619 6.7619 7.7619 3.732 3.732 10.7619 9.2619 2.866 2.866 12.2619 2 2 12.7619 12.7619 13.7619 13.7619 14.2619 10.0719 6.4519 6.4519 8.0719 8.7249 8.9519 9.7988 10.9519 2.866 2.866 1.4631 1.4631 12.4519 12.4519 7.9519 14.0719 14.0719 14.8819 0.9693 0.1645 1.8966 0.1645 -0.6402 -1.5675 -0.7015 0.1645 0.1645 0.1645 1.0306 1.0306 -0.7015 -0.7015 0.6645 -0.3355 -0.7015 -1.5675 1.1645 -0.8355 -1.5675 0.6645 -0.3355 -0.7015 -2.4335 -0.7015 -2.4335 -1.5675 -0.1645 1.5675 -1.2384 -1.2384 -1.2575 -2.1044 -1.8775 -2.1044 1.7845 -1.4555 0.9745 -0.6455 -0.1645 -2.9705 2.4335 -0.1645 -2.9705 -1.5675 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 8 8 9 9 11 13 15 15 16 19 20 21 21 22 24 25 26 27 10 15 10 16 18 12 13 11 14 12 14 16 19 20 22 23 24 25 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04100800000C1CA1DE0232C7B2C81608AC032572540283F8A0612A3848983D76EC980F26A2E6B19F87782BE4D411FBF807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-hydroxy-phenoxy]-N-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-hydroxyphenoxy]-N-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-hydroxyphenoxy]-<I>N</I>-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-hydroxyphenoxy]-N-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-oxidanyl-phenoxy]-N-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-hydroxy-phenoxy]-N-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18N2O3S/c1-14(21(26)23-16-7-3-2-4-8-16)27-19-12-11-15(13-18(19)25)22-24-17-9-5-6-10-20(17)28-22/h2-14,25H,1H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNCZISJVEYGKLS-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 2021.05.07 390.10381361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=CC=CC=C1)OC2=C(C=C(C=C2)C3=NC4=CC=CC=C4S3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=CC=CC=C1)OC2=C(C=C(C=C2)C3=NC4=CC=CC=C4S3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.10381361 28 1 0 1 0 0 0 0 1 -1