68001946 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 16 8 8 7 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 27 27 28 28 29 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 39 40 40 41 28 31 19 30 8 11 12 9 13 14 10 19 55 26 27 30 9 10 42 43 44 45 46 15 47 48 16 49 50 17 51 52 18 53 54 56 57 58 59 60 61 62 63 64 65 66 67 20 21 22 24 68 25 69 24 25 29 70 71 31 33 32 72 73 29 30 74 34 37 38 35 75 36 76 36 77 78 39 79 40 80 41 81 41 82 83 1 1 2 2 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 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 4 9 10 42 3 1 28 1 30 29 23 74 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 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 4.666 5.5321 6.3981 8.1301 9.8622 7.2641 4.666 8.1301 8.9962 7.2641 8.9962 7.2641 10.7282 9.8622 8.9962 7.2641 11.5942 10.7282 6.3981 6.3981 7.2641 5.5321 6.3981 7.2641 5.5321 3.8 4.666 5.5321 6.3981 5.5321 3.8 5.5321 2.9061 2.9061 2 2 5.5321 6.3981 6.3981 7.2641 7.2641 7.5932 8.5976 9.3947 7.0521 6.6535 9.2082 9.6067 6.6535 7.0521 10.3297 11.1267 9.6501 9.2516 7.801 9.6162 8.9962 8.3762 7.8841 7.2641 6.6441 11.9042 12.1312 11.2842 11.0382 11.2651 10.4182 7.801 4.9951 7.801 4.9951 4.0555 4.454 6.935 2.9132 2.9132 1.4643 1.4643 4.9951 6.3981 6.3981 7.801 7.801 -1.75 2.75 -3.75 5.25 4.25 2.75 -3.75 4.25 3.75 3.75 5.75 5.75 3.75 5.25 6.75 6.75 4.25 5.75 2.25 1.25 0.75 0.75 -0.75 -0.25 -0.25 -3.25 -4.75 -2.25 -1.75 -3.25 -2.25 -5.25 -3.7847 -1.7153 -3.2708 -2.2292 -6.25 -4.75 -6.75 -5.25 -6.25 4.56 3.275 3.275 4.3326 3.6423 5.1674 5.8577 5.8577 5.1674 3.275 3.275 5.8326 5.1423 2.44 6.75 7.37 6.75 6.75 7.37 6.75 3.7131 4.56 4.7869 5.2131 6.06 6.2869 1.06 1.06 -0.56 -0.56 -4.6423 -5.3326 -2.06 -4.4046 -1.0954 -3.5829 -1.9171 -6.56 -4.13 -7.37 -4.94 -6.56 3 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 20 20 21 22 23 23 26 26 28 31 32 32 33 34 35 37 38 39 40 10 21 22 24 25 24 25 31 33 29 34 37 38 35 36 36 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 844 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0004000000000000000000000000000000000003C60C1000000000000B15000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871888008E40000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-N-[2,3-bis(diethylamino)propyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,3-bis(diethylamino)propyl]-4-[[3-oxo-4-(phenylmethyl)-1,4-benzothiazin-2-ylidene]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-<I>N</I>-[2,3-bis(diethylamino)propyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-N-[2,3-bis(diethylamino)propyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,3-bis(diethylamino)propyl]-4-[[3-oxidanylidene-4-(phenylmethyl)-1,4-benzothiazin-2-ylidene]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-benzyl-3-keto-1,4-benzothiazin-2-ylidene)methyl]-N-[2,3-bis(diethylamino)propyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H42N4O2S/c1-5-36(6-2)25-29(37(7-3)8-4)23-35-33(39)28-20-18-26(19-21-28)22-32-34(40)38(24-27-14-10-9-11-15-27)30-16-12-13-17-31(30)41-32/h9-22,29H,5-8,23-25H2,1-4H3,(H,35,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BDXOUHSODIGRTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.30284777 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H42N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC(CNC(=O)C1=CC=C(C=C1)C=C2C(=O)N(C3=CC=CC=C3S2)CC4=CC=CC=C4)N(CC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC(CNC(=O)C1=CC=C(C=C1)C=C2C(=O)N(C3=CC=CC=C3S2)CC4=CC=CC=C4)N(CC)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.30284777 41 1 0 1 1 0 1 0 1 -1