3157809 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 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 17 18 18 20 20 21 22 23 24 24 24 11 16 18 21 19 23 10 10 12 16 16 19 28 13 23 29 21 12 14 15 14 17 25 17 26 27 19 20 22 30 22 31 24 32 33 34 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 31 32 33 34 7.2764 10.9477 8.86 2.866 13.6214 12.6033 7.2764 8.86 3.732 12.7078 6.3301 6.3301 4.5981 5.4641 5.4641 7.86 4.5981 10.36 9.36 10.9477 11.8988 11.8988 2.866 2 5.4641 5.4641 4.0611 9.17 3.732 10.7562 12.4004 2.31 1.4631 1.69 1.4689 -1.0109 -1.0679 0.1642 -0.8829 -2.2842 -0.1406 0.6642 1.6642 -1.2896 1.1642 0.1642 1.1642 1.6642 -0.3358 0.6642 0.1642 -0.2019 -0.2019 0.6072 -0.7019 0.2981 1.1642 1.6642 2.2842 -0.9558 -0.1458 1.2011 2.2842 1.1968 0.6626 2.2011 1.9742 1.1272 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 7 11 11 12 13 13 15 18 20 21 11 16 18 21 12 16 12 14 15 14 17 17 20 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B80040000000000000000000000000016240000030000000000000005801FC00001E0414000000080C81D60033D5B2D85448AD01A572770283F8A96D2A3969983DF66CDA8E26B2E4BDBF8F392CECD513D8E9A7BC17020000008000200001000001000040000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitro-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitro-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H10N4O5S/c1-7(19)15-8-2-3-9-11(6-8)24-14(16-9)17-13(20)10-4-5-12(23-10)18(21)22/h2-6H,1H3,(H,15,19)(H,16,17,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHRQWZDFHJPZSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.03719061 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H10N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.03719061 24 0 0 0 0 0 0 0 1 -1