6336505 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 16 16 16 16 8 8 8 8 8 7 7 7 7 7 7 7 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 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 27 28 29 30 32 32 32 17 22 23 28 15 28 29 31 19 24 40 24 25 12 32 17 19 20 18 25 37 26 27 31 15 30 31 46 47 18 33 19 34 21 24 22 23 35 36 38 39 26 27 29 30 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 17 1 10 18 33 1 1 18 11 17 19 34 1 1 12 -1 9 26 27 25 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 45 46 47 7.0468 4.4487 3.4782 13.8809 9.6267 6.1808 7.9128 10.854 10.0716 7.9128 9.6267 11.038 12.6256 2 2.5 14.255 7.9128 8.9211 8.9211 7.0468 6.1808 6.1808 5.3147 7.0468 10.5932 11.2988 12.2653 3.5827 13.0412 2.6691 13.6241 9.8108 8.1311 8.6821 5.5702 5.9687 9.465 5.7133 4.9162 6.1808 13.0074 2.5402 9.2122 9.6491 10.4093 14.8672 14.034 -0.634 0.866 2.3605 -1.1296 1.5787 2.866 2.866 0.3755 -2.5206 0.866 -0.8467 -2.2638 -0.1087 1.7024 2.5685 0.6127 -0.134 -0.1381 0.8702 1.366 0.866 -0.134 1.366 2.366 -0.5898 -1.2984 -1.0416 1.366 -1.6725 0.9593 -0.1631 -3.486 -0.9555 -0.7102 -0.0263 -0.7166 -1.4452 1.841 1.841 3.486 -2.2916 0.3528 -3.3243 -4.0846 -3.6477 0.5145 1.192 8 8 8 8 8 8 8 8 6 5 8 8 3 3 4 4 13 13 14 14 17 18 27 28 15 28 29 31 27 31 15 30 33 11 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 859 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB800700000000000000000000000580162C0000020000000000010000001E000001E041C4800000C28C5D606AF9913D81208AE0315F77C0000F5B9618A3950089DB8205882649820C421141000001602B011200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-3-[(5-thiadiazolylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-3-(1,2,3-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[(thiadiazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXHKZHZLDMQGFF-ZSDSSEDPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 513.00175130 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N7O5S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 513.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 513.00175130 32 2 2 0 1 1 0 0 1 -1