52998195 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 35 16 8 8 7 7 7 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 2 2 3 3 4 5 5 6 6 6 7 8 8 9 10 10 11 11 11 13 13 14 14 15 15 15 16 17 17 18 18 19 21 21 22 22 23 23 23 24 24 25 25 26 44 9 12 20 43 20 8 12 7 12 31 16 9 10 11 13 14 20 27 28 17 29 18 30 16 21 22 23 19 32 19 33 34 24 35 25 36 37 38 39 26 40 26 41 42 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 -1 6 16 23 15 2 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 3.892 3.415 0.4608 1.6197 4.724 5.0028 4.5961 3.915 3.106 3.915 2.155 4.415 4.781 3.049 6.1784 5.1839 4.781 3.049 3.915 1.4118 6.5851 6.7662 4.7771 7.5796 7.7607 8.1674 1.6664 2.446 5.318 2.5121 5.6194 5.318 2.5121 3.915 6.2207 6.514 5.3435 4.5249 4.2107 7.8318 8.1251 8.784 0 4.892 0 7.6588 6.7589 8.046 6.7078 8.4679 9.3814 6.12 6.7078 5.12 6.3988 7.6588 4.62 4.62 10.0859 10.1904 3.62 3.62 3.12 7.0679 9.1724 10.8949 11.104 9.0678 10.7904 9.8768 6.0171 5.8513 4.93 4.93 8.403 3.31 3.31 2.5 8.6708 11.4613 11.3561 11.6704 10.8518 8.5014 11.292 9.812 7.1737 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 10 10 13 14 15 15 17 18 21 22 24 25 9 12 8 12 9 13 14 17 18 21 22 19 19 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040100000000000000000000000016000000030600000000000000001D000001E04180800000C0881DE003399926A1208AC0324F26C0092F0A96108390C98353044988820B2E0951184600864C80348C827BCC8B08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-5-thiazolyl]acetic acid;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(2<I>Z</I>)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-5-yl]acetic acid;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-5-yl]acetic acid;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-5-yl]ethanoic acid;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(N'Z)-N'-(1-phenylethylidene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N3O2S.BrH/c1-13(14-8-4-2-5-9-14)21-22-19-20-18(15-10-6-3-7-11-15)16(25-19)12-17(23)24;/h2-11H,12H2,1H3,(H,20,22)(H,23,24);1H/b21-13-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RSTIELJEWKLKEL-GNWMQEPYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.03031 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18BrN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=NNC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2)C3=CC=CC=C3.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=N/NC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2)/C3=CC=CC=C3.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.03031 26 0 0 0 1 1 0 0 2 -1