59265665 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 16 16 8 8 8 8 8 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 5 -1 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 20 21 21 22 23 23 24 25 27 27 27 28 28 28 13 17 25 26 15 20 19 19 10 27 13 15 16 14 20 31 22 24 26 26 40 41 14 29 15 30 18 19 18 32 33 21 22 23 34 24 35 36 25 37 28 38 39 42 43 44 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 13 1 8 14 29 1 1 14 9 13 15 30 1 1 10 -1 7 22 24 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 41 42 43 44 4.5981 11.1754 7.178 8.4053 3.732 5.4641 7.6229 5.4641 7.178 8.5893 10.5924 12.3651 5.4641 6.4724 6.4724 4.5981 3.732 3.732 4.5981 8.1445 2.866 8.8501 2 9.8166 10.1769 11.4322 7.3621 8.0677 5.6824 6.2334 7.0163 3.1215 3.52 2.866 1.4631 2 9.8403 6.8007 7.0054 12.8477 12.4608 7.6284 8.5052 8.507 0.0303 0.5012 2.243 1.0398 3.5303 3.5303 -1.8564 1.5303 -0.1824 -1.5995 -1.0082 -0.8256 0.5303 0.5262 1.5345 2.0303 0.5303 1.5303 3.0303 0.0744 2.0303 -0.6341 1.5303 -0.3773 0.5555 -0.4653 -2.8217 -3.5303 -0.2912 -0.0459 -0.7809 0.638 -0.0523 2.6503 1.8403 0.9103 1.0762 -2.5586 -3.3289 -0.4364 -1.4382 -3.9678 -3.9696 -3.0928 8 8 8 8 6 5 8 2 2 11 11 13 14 24 25 26 24 26 29 9 25 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800600000000000000000000000580160000000200000000000100000018000001E04140000000C28E5D606A39913D81008AC0325F27C0000F0A9610A39080895B820588A649820C421141000001602B081200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17N5O5S2/c1-3-7-5-27-14-10(13(23)21(14)11(7)15(24)25)19-12(22)9(20-26-4-2)8-6-28-16(17)18-8/h3,6,10,14H,1,4-5H2,2H3,(H2,17,18)(H,19,22)(H,24,25)/p-1/b20-9-/t10-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BFCOEPIZRLNQOP-QSWIMTSFSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.05928597 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N5O5S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C=C)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 204 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.05928597 28 2 2 0 1 1 0 0 1 -1