11421762 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 16 16 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 -1 15 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 19 20 20 22 23 23 23 24 24 24 25 25 25 26 26 26 28 29 29 31 31 32 32 33 35 36 37 38 38 38 39 39 39 19 23 34 35 28 36 27 38 27 30 36 15 15 16 21 41 17 21 21 27 48 30 34 56 34 37 35 17 18 20 19 40 22 22 42 43 24 44 45 25 46 47 49 50 51 28 29 30 31 32 52 33 53 33 54 55 37 39 57 58 59 60 61 62 63 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 3.135 6.5922 4.8032 9.7629 8.2629 5.6692 3.9371 6.7202 5.3189 6.6793 6.6793 8.2629 7.4012 8.2103 6.3135 5.7331 5.7331 4.8671 4.001 4.8671 7.2629 4.001 2.269 1.403 0.5369 6.5352 8.7629 5.6692 7.4012 6.5352 5.6692 7.4012 6.5352 7.4012 6.9012 3.9371 7.9012 10.2629 3.0711 4.8671 6.8719 4.8671 3.4641 1.8705 2.6675 1.8015 1.0044 8.5729 0.2269 0 0.8469 7.9382 5.1323 7.9382 6.5352 7.9382 8.2657 9.726 10.5729 10.7999 3.3811 2.5342 2.7611 3.269 11.5956 8.5078 1.403 0.5369 10.0078 7.0078 14.2692 13.2512 3.0737 1.4642 2.269 10.0078 11.5956 13.3557 2.769 1.769 3.269 2.769 1.269 2.269 1.769 2.769 3.269 2.769 8.5078 1.403 8.0078 8.0078 9.5078 7.0078 7.0078 6.5078 11.0078 12.5467 8.0078 12.5467 0.5369 8.5078 3.889 3.663 0.649 1.459 2.294 2.294 3.7439 3.7439 2.8059 3.3059 2.459 2.232 8.3178 6.6978 6.6978 5.8878 9.6978 13.0483 0.2269 0 0.8469 9.0448 8.8178 7.9709 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 11 11 14 14 16 16 17 18 19 20 26 26 28 29 31 32 35 34 35 16 21 17 21 34 37 17 18 20 19 22 22 28 29 31 32 33 33 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800600000000000000000000000000162C0000030600000000000005801FC00001E04140000000C0CC5DE06BFDFB6D9D408AD0335F77F0082F8ADF53AB969D93D3E7CDB8C6EB6E4BD9B963B6CEEF19368E9A798C8208E00040000200800200008000040100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl <I>N</I>-(6-propylsulfanyl-1<I>H</I>-benzimidazol-2-yl)carbamate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H9N3O5S.C12H15N3O2S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-6H,1H3,(H,13,14,17);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUHQSZNPMAXIBV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.11478947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N6O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 235 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.11478947 39 0 0 0 0 0 0 0 2 -1