41684 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 10 11 13 13 14 14 15 15 17 18 19 20 21 21 21 16 18 11 20 12 20 9 9 12 16 24 16 19 18 11 12 13 14 15 22 17 23 17 25 26 19 27 21 28 29 30 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 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 29 30 5.5211 3.732 4.5981 2.866 5.6491 4.2478 6.3301 7.1391 5.2423 5.4641 4.5981 5.4641 6.3301 4.5981 6.3301 6.3301 5.4641 5.8301 6.8301 2.866 2 6.8671 4.0611 6.8671 6.8671 5.4641 7.1946 2.31 1.4631 1.69 1.2071 -1.8807 -0.3807 -3.3807 3.8807 2.8626 -0.3807 1.2071 2.9672 -1.8807 -2.3807 -0.8807 -2.3807 -3.3807 -3.3807 0.6193 -3.8807 2.1581 2.1581 -2.3807 -1.8807 -2.0707 -3.6907 -0.6907 -3.6907 -4.5007 2.6597 -1.3438 -1.5707 -2.4176 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 10 11 13 14 15 18 16 18 16 19 11 13 14 15 17 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 428 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073380040000000000000000000000000016000000030000000000000000001C000001E04140000000C04C1DA043F9F92D85408AD0231F77F0082F8A9753A3969C80D0E3CCA8C663684BD1B963B68EEE19308A9A798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YQNQNVDNTFHQSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.02629157 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.02629157 21 0 0 0 0 0 0 0 1 3