66539157 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 64 65 66 67 68 69 70 16 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 15 15 16 16 17 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 32 32 33 33 33 34 34 34 35 35 36 36 37 38 39 39 39 13 16 18 28 14 30 31 8 10 42 13 17 31 32 60 9 40 41 12 15 19 20 13 21 22 14 43 18 23 44 17 24 26 23 21 45 22 46 47 48 49 25 50 27 29 27 51 52 31 53 54 55 56 57 34 58 59 35 36 37 38 39 61 62 63 37 64 38 65 66 67 68 69 70 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 63 64 65 66 67 68 69 70 5.5443 14.6279 13.6279 16.6279 10.1279 5.5443 16.6279 10.6279 11.6279 9.1279 7.1279 12.1279 6.1279 13.1279 12.1279 4.5981 4.5981 13.6279 8.6279 8.6279 7.6279 7.6279 13.1279 3.732 2.866 3.732 2.866 15.1279 2 13.1279 16.1279 17.6279 19.6279 13.6279 18.1279 18.1279 19.1279 19.1279 20.6279 10.0453 10.7356 10.4379 11.8179 11.8179 8.9379 8.9379 7.3179 7.3179 13.4379 3.732 3.732 2.3291 15.2356 14.5453 2.31 1.4631 1.69 12.653 12.653 16.3179 13.091 13.9379 14.1648 17.8179 17.8179 19.4379 19.4379 20.6279 21.2479 20.6279 2.1038 0.433 -1.299 0.433 1.299 0.4943 2.1651 0.433 0.433 1.299 1.299 -0.433 1.299 -0.433 1.299 1.799 0.799 0.433 0.433 2.1651 0.433 2.1651 1.299 2.299 1.799 0.299 0.799 1.299 2.299 -2.1651 1.299 2.1651 2.1651 -3.0311 1.299 3.0311 1.299 3.0311 2.1651 0.221 -0.1776 1.836 -0.9699 1.836 -0.1039 2.702 -0.1039 2.702 1.836 2.919 -0.321 0.489 1.9096 1.5111 2.836 2.609 1.7621 -1.7665 -2.5636 2.702 -3.3411 -3.568 -2.7211 0.7621 3.568 0.7621 3.568 1.5451 2.1651 2.7851 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 6 6 9 9 10 10 11 11 12 14 15 16 16 17 18 19 20 24 25 26 32 32 33 33 35 36 13 16 13 17 12 15 19 20 21 22 14 18 23 17 24 26 23 21 22 25 27 27 35 36 37 38 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 755 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F30004000000000000000000000000001600000003060C180000000005801F400001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0612A384898BC7EEC980F26A2E4B19F87382AE4D411FAE807B0D0120E28000180000041005000030000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(p-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-<I>N</I>-(4-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino]methyl]phenoxy]-N-(4-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(p-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H31N3O3S/c1-4-37-29-18-23(8-16-28(29)38-20-31(36)34-26-11-5-21(2)6-12-26)19-33-25-13-9-24(10-14-25)32-35-27-15-7-22(3)17-30(27)39-32/h5-18,33H,4,19-20H2,1-3H3,(H,34,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPYWQXJYWOSJIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.20861303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H31N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)OCC(=O)NC5=CC=C(C=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)OCC(=O)NC5=CC=C(C=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.20861303 39 0 0 0 0 0 0 0 1 -1