52998194 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 35 16 8 8 7 7 7 7 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 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 20 20 20 21 22 22 23 23 24 25 40 10 13 19 37 19 9 13 7 13 33 21 24 25 10 11 12 14 15 19 26 27 16 28 17 29 18 30 18 31 32 21 22 23 34 24 35 25 36 38 39 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 -1 6 21 34 20 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 10.1674 3.415 0.4608 1.6197 4.724 5.0028 4.5961 8.1674 3.915 3.106 3.915 2.155 4.415 4.781 3.049 4.781 3.049 3.915 1.4118 6.1784 5.1839 6.5851 6.7662 7.5796 7.7607 1.6664 2.446 5.318 2.5121 5.318 2.5121 3.915 5.6194 4.9317 6.2207 6.514 0 7.8318 8.1251 11.1674 4.2306 5.1588 4.2589 5.546 4.2078 5.9679 6.8814 7.3768 3.62 4.2078 2.62 3.8988 5.1588 2.12 2.12 1.12 1.12 0.62 4.5679 7.5859 7.6904 6.6724 8.3949 6.5678 8.2904 3.5171 3.3513 2.43 2.43 0.81 0.81 0 5.903 8.2568 6.1708 8.9613 4.6737 6.0014 8.792 4.2306 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 8 9 11 11 14 15 16 17 20 20 22 23 10 13 9 13 24 25 10 14 15 16 17 18 18 22 23 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371C07BB0004010000000000000000000000001600000003C400000000000000001F000001E04180800000C08C1DE043D99926A1208AC0334F76C0092F0A9710A390CD8353864988820F2E0959184600864C803C8C827BCC8B08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-phenyl-2-[(2Z)-2-(4-pyridylmethylene)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-(pyridin-4-ylmethylidene)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-(pyridin-4-ylmethylidene)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-(pyridin-4-ylmethylidene)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-(pyridin-4-ylmethylidene)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'-(4-pyridylmethylene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14N4O2S.BrH/c22-15(23)10-14-16(13-4-2-1-3-5-13)20-17(24-14)21-19-11-12-6-8-18-9-7-12;/h1-9,11H,10H2,(H,20,21)(H,22,23);1H/b19-11-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QLUCOJMJJGQMSE-XHFAFUTOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.00991 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15BrN4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(SC(=N2)NN=CC3=CC=NC=C3)CC(=O)O.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(SC(=N2)N/N=C\C3=CC=NC=C3)CC(=O)O.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.00991 25 0 0 0 1 1 0 0 2 -1