24818137 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 16 8 8 8 8 8 8 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 6 -1 10 1 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 11 11 12 13 14 16 16 17 17 18 18 20 20 21 21 22 22 23 24 25 26 11 15 13 23 14 24 18 25 19 10 10 12 15 15 19 27 25 12 13 14 16 17 20 28 21 29 19 22 23 30 24 31 26 32 33 34 26 35 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 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 4.8781 2.809 4.5691 6.3379 5.0646 8.013 6.2809 6.1871 6.4659 7.1469 4.5691 5.3781 3.618 5.3781 5.8781 3.309 6.1871 6.6469 6.0592 2.309 5.8781 7.6469 2 4.8781 7.1469 7.956 7.0825 3.6734 6.7768 1.9446 6.2425 8.0114 1.4103 4.5137 8.5456 0.7464 1.4187 3.873 -2.7363 -1.0807 -4.824 -4.824 1.6974 -0.0626 -4.324 1.6974 2.2852 2.0064 3.2852 0.7464 2.9575 3.873 -1.7852 -0.9762 2.9575 4.824 -1.7852 2.0064 4.824 -3.324 -2.7363 0.0022 3.4591 3.6814 3.4591 5.3256 -1.2836 1.8148 5.3256 -2.9279 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 8 8 11 13 14 16 17 18 20 21 22 25 11 15 13 23 14 24 18 25 12 15 12 16 17 20 21 22 23 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B380040000000000000000000000000016244890000000000000000000001FE00001E0414000000080CA1D602319592D85448AD01AD72F70682F8A96F2A39299835E66CDA8E26BAE4BDBF8F39A8EEC11358E9E7FFDFA39000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4,5-bis(2-furyl)thiazol-2-yl]-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4,5-bis(2-furanyl)-2-thiazolyl]-5-nitro-2-furancarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-5-nitro-furan-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4,5-bis(2-furyl)thiazol-2-yl]-5-nitro-2-furamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H9N3O6S/c20-15(11-5-6-12(25-11)19(21)22)18-16-17-13(9-3-1-7-23-9)14(26-16)10-4-2-8-24-10/h1-8H,(H,17,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RZUUEUWBDJEVMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.02120619 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H9N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=COC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C4=CC=CO4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=COC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.02120619 26 0 0 0 0 0 0 0 1 -1