25181242 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 16 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 5 7 14 18 8 8 9 7 8 10 11 12 13 14 19 15 20 16 21 17 22 15 23 18 24 18 25 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 5.5443 2 10.1279 5.855 6.1279 4.5981 4.5981 5.5443 7.1279 3.732 3.732 7.6279 7.6279 2.866 2.866 8.6279 8.6279 9.1279 3.732 3.732 7.3179 7.3179 2.3291 8.9379 8.9379 -1.1824 0.6224 -0.3776 1.3776 -0.3776 0.1224 -0.8776 0.4271 -0.3776 0.6224 -1.3776 0.4884 -1.2436 0.1224 -0.8776 0.4884 -1.2436 -0.3776 1.2424 -1.9976 1.0253 -1.7806 -1.1876 1.0253 -1.7806 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 6 6 6 7 9 9 10 11 12 13 14 16 17 5 7 8 7 8 10 11 12 13 14 15 16 17 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 333 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180722180400000000000000000000000000160000000306000000000000058014000001F04004000000C0881D80830C1820000008802255250008200102502000888190064C8082032C09591842108608400C8C9871888008E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoranyl-2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(4-fluorophenyl)-1,2-benzothiazol-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H7F2NOS/c14-8-1-4-10(5-2-8)16-13(17)11-7-9(15)3-6-12(11)18-16/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XWKLATXUASFJEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.02164134 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H7F2NOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N2C(=O)C3=C(S2)C=CC(=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N2C(=O)C3=C(S2)C=CC(=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.02164134 18 0 0 0 0 0 0 0 1 -1