67416230 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 71 72 73 74 75 76 77 78 79 80 81 82 83 50 16 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 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 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 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 7 8 9 10 19 25 32 37 37 21 25 31 33 72 11 38 39 12 40 41 13 42 43 14 18 15 44 45 16 46 47 17 48 49 19 50 22 51 52 23 53 54 24 55 56 20 57 21 21 58 59 60 61 62 63 64 65 66 67 26 27 28 29 68 30 69 31 70 31 71 34 35 36 37 73 74 75 76 77 78 79 80 81 82 83 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 5.4641 9.0084 15.592 15.592 9.0084 13.592 4.5981 4.9641 5.9641 6.3301 3.732 3.9641 5.4641 7.1962 2.866 3.4641 5.9641 6.3301 8.0622 7.1962 8.0622 2 2.4641 5.4641 9.592 10.592 11.092 11.092 12.092 12.092 12.592 16.592 14.092 17.592 16.592 16.592 15.092 4.9966 4.1996 4.8564 5.5467 6.439 6.439 3.3335 4.1306 4.0718 3.3815 4.9892 4.9892 7.1962 3.2646 2.4675 3.3564 4.0467 6.439 6.439 5.7932 7.1962 1.69 1.4631 2.31 2.4641 1.8441 2.4641 6.001 5.1541 4.9272 10.782 10.782 12.402 12.402 13.902 13.5094 14.1997 17.592 18.212 17.592 15.972 16.592 17.212 17.212 16.592 15.972 0.134 -0.0613 -2.5981 -0.866 -1.6708 -0.866 0.634 -0.7321 1 -0.366 0.134 -0.7321 1.866 0.134 0.634 -1.5981 2.732 -1.366 -0.366 -1.866 -1.366 0.134 -1.5981 3.5981 -0.866 -0.866 -1.732 -0 -1.732 -0 -0.866 -2.5981 -1.732 -2.5981 -3.5981 -1.5981 -1.732 1.1089 1.1089 -1.3426 -0.9441 0.6015 1.3985 -0.341 -0.341 -0.1215 -0.52 2.2646 1.4675 0.754 1.1089 1.1089 -2.2087 -1.8101 2.3335 3.1306 -1.676 -2.486 0.6709 -0.176 -0.403 -0.9781 -1.5981 -2.2181 3.9081 4.135 3.2881 -2.269 0.5369 -2.269 0.5369 -0.3291 -1.9441 -2.3426 -3.2181 -2.5981 -1.9781 -3.5981 -4.2181 -3.5981 -1.5981 -0.9781 -1.5981 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 10 10 14 18 19 20 26 26 27 28 29 30 19 25 21 25 14 18 19 20 21 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 655 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B300040000000000080000000000000016000000030600000000000005801F400001E04100000000C4CC1DE0432C9B2C81408AC0324F24C0083F0A0610A384898BCB864980A20A2E091B1872008609000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[4-(6-tributylstannyl-1,3-benzothiazol-2-yl)anilino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(6-tributylstannyl-1,3-benzothiazol-2-yl)anilino]acetic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 2-[4-(6-tributylstannyl-1,3-benzothiazol-2-yl)anilino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[4-(6-tributylstannyl-1,3-benzothiazol-2-yl)anilino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[[4-(6-tributylstannyl-1,3-benzothiazol-2-yl)phenyl]amino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(6-tributylstannyl-1,3-benzothiazol-2-yl)anilino]acetic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N2O2S.3C4H9.Sn/c1-19(2,3)23-17(22)12-20-14-10-8-13(9-11-14)18-21-15-6-4-5-7-16(15)24-18;3*1-3-4-2;/h4,6-11,20H,12H2,1-3H3;3*1,3-4H2,2H3; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIOSZKXOIPNGPB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.230202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H46N2O2SSn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 629.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[Sn](CCCC)(CCCC)C1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCC(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[Sn](CCCC)(CCCC)C1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.230202 37 0 0 0 0 0 0 0 1 -1