1746420 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 16 16 8 7 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 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 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 12 14 14 14 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 28 28 30 30 30 31 31 32 32 33 33 34 35 35 10 13 15 26 29 9 14 15 11 13 19 29 47 8 9 15 16 11 18 20 13 21 22 31 36 37 27 28 18 23 30 38 24 25 23 39 24 40 25 41 42 43 44 29 45 46 32 48 33 49 50 51 52 35 53 34 54 34 55 56 57 58 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 5.5443 12.1279 10.1279 13.7157 5.5443 10.1279 14.6667 13.7157 14.6667 4.5981 4.5981 7.1279 6.1279 13.4067 13.1279 15.4758 2.866 3.732 9.1279 3.732 7.6279 7.6279 2.866 8.6279 8.6279 11.6279 15.3712 16.3893 10.6279 2 12.4285 16.1803 17.1983 17.0938 12.1195 13.4283 14.0206 3.732 3.732 7.3179 7.3179 2.3291 8.9379 8.9379 12.2105 11.5202 10.4379 14.8048 16.4541 2.31 1.4631 1.69 12.0137 16.1154 17.7647 17.5954 11.5131 12.5344 2.6303 0.0935 0.0935 -0.7155 1.0208 1.8256 0.5935 0.9025 -0.4065 2.3255 1.3256 1.8256 1.8256 -1.6666 0.0935 -0.9943 2.3255 2.8255 1.8256 0.8255 0.9595 2.6916 1.3256 0.9595 2.6916 0.9595 -1.9888 -0.5876 0.9595 2.8255 -1.8745 -2.5766 -1.1753 -2.1699 -2.8255 -2.2862 -1.7529 3.4456 0.2055 0.4226 3.2285 1.0156 0.4226 3.2285 1.1716 1.5701 2.3625 -2.241 0.0291 3.3625 3.1356 2.2886 -1.4137 -3.1932 -0.9232 -2.5343 -2.9544 -3.2863 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 4 4 5 5 7 7 8 10 10 11 12 12 16 16 17 17 19 19 20 21 22 27 28 32 33 10 13 9 15 11 13 8 9 15 11 18 20 21 22 27 28 18 23 24 25 23 24 25 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 712 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA000600000000000000000000000000162C000003060C000000000005801FC00001E04180000000C08C5DF04B3D1B7CC1008AE032772740093F0AB610AB85DD83C3864988828A2E09991842008609C02E8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H23N5OS2/c1-3-15-32-25(19-7-5-4-6-8-19)30-31-27(32)34-17-24(33)28-21-12-10-20(11-13-21)26-29-22-14-9-18(2)16-23(22)35-26/h3-14,16H,1,15,17H2,2H3,(H,28,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYQQNBDKRJXLHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.13440272 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H23N5OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.13440272 35 0 0 0 0 0 0 0 1 -1