952237 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 16 8 8 8 8 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 1 4 -1 8 1 1 1 2 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 16 16 16 17 17 17 18 19 20 20 21 22 11 15 19 21 18 8 8 9 15 15 18 31 21 10 11 13 16 14 13 14 17 23 24 25 26 27 28 29 30 19 20 22 32 22 33 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 5.5443 9.2157 7.1279 11.8893 10.8712 5.5443 7.1279 10.9758 4.5981 3.732 4.5981 2.866 2.866 3.732 6.1279 3.732 2 7.6279 8.6279 9.2157 10.1667 10.1667 2.3291 3.732 4.352 3.732 3.112 1.69 1.4631 2.31 7.4379 9.0241 10.6683 -0.9387 -0.191 -1.866 -0.319 1.0823 0.6708 -0.134 0.0878 0.366 0.866 -0.634 -0.634 0.366 -1.134 -0.134 1.866 -1.134 -1 -1 -1.809 -0.5 -1.5 0.676 -1.754 1.866 2.486 1.866 -0.597 -1.444 -1.6709 0.403 -2.3987 -1.8644 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 9 9 10 11 12 12 19 20 21 11 15 19 21 9 15 10 11 13 14 13 14 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 458 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073380040000000000000000000000000016240000030000000000000005801FC00001E04140000000C0C81DE0033D5B2D85448AD03A572770283F8A96D2A3969983DE66CDA8E26B2E4BDBF8F3928ECC11358E9A7BC97420E08000280000201001000050000040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N3O4S/c1-7-5-8(2)12-10(6-7)22-14(15-12)16-13(18)9-3-4-11(21-9)17(19)20/h3-6H,1-2H3,(H,15,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDGDSXNJKJMZOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.04702701 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.04702701 22 0 0 0 0 0 0 0 1 3