56642951 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 35 35 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 13 14 14 15 15 17 17 18 16 28 12 18 19 27 19 8 12 25 12 17 13 10 11 13 14 20 15 21 22 16 23 16 24 18 19 26 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 8 -1 6 13 9 22 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 4.403 0 7.0486 8.619 7.0366 5.269 6.2395 5.269 4.403 5.269 3.5369 6.135 4.403 5.269 3.5369 4.403 7.2177 7.7177 7.6244 5.8059 3 3.866 5.8059 3 4.732 8.3343 8.8711 1 0 4.2125 5.5933 8.2205 8.925 5.5 6.9945 4.5 3 2.5 2.5 6 4 1.5 1.5 1 7.2024 6.3364 8.116 2.81 2.81 4.31 1.19 1.19 5.81 6.2716 8.7869 4.2125 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 9 9 10 11 14 15 17 12 18 12 17 10 11 14 15 16 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040180000000000000000000000016000000030000000000000000001C000001E0458080001AC08C5DE04B199926A1208AC0334F36C0412F0A9670A3D0C8815B028F88A24A2A01130806000208802189AB70080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(4-bromophenyl)methylene]hydrazino]thiazole-4-carboxylic acid;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-thiazolecarboxylic acid;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>E</I>)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(N'E)-N'-(4-bromobenzylidene)hydrazino]thiazole-4-carboxylic acid;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H8BrN3O2S.BrH/c12-8-3-1-7(2-4-8)5-13-15-11-14-9(6-18-11)10(16)17;/h1-6H,(H,14,15)(H,16,17);1H/b13-5+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKDBHECAFVSGKP-CMZQJCRFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.87617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H9Br2N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=NNC2=NC(=CS2)C(=O)O)Br.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1/C=N/NC2=NC(=CS2)C(=O)O)Br.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.87822 19 0 0 0 1 1 0 0 2 -1