22416276 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 4 6 17 7 7 8 6 7 9 10 11 12 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 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 4.6783 9.2619 4.9889 5.2619 3.732 3.732 4.6783 6.2619 2.866 2.866 6.7619 6.7619 2 2 7.7619 7.7619 8.2619 2.866 2.866 6.4519 6.4519 1.4631 1.4631 8.0719 8.0719 -1.1824 -0.3776 1.3776 -0.3776 0.1224 -0.8776 0.4271 -0.3776 0.6224 -1.3776 -1.2436 0.4884 0.1224 -0.8776 -1.2436 0.4884 -0.3776 1.2424 -1.9976 -1.7806 1.0253 0.4324 -1.1876 -1.7806 1.0253 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 5 5 5 6 8 8 9 10 11 12 13 15 16 4 6 7 6 7 9 10 11 12 13 14 15 16 14 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 304 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0722100400000000000000000000000000160000000306000000000000058014000001F04004000000C0881D80830C1820000008802255250008200102502000888190064C8082032C09591842108608400C8C9871888008E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-1,2-benzothiazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-1,2-benzothiazol-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H8FNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFFVVGVBSRSFRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.03106321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H8FNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)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 2021.10.14 245.03106321 17 0 0 0 0 0 0 0 1 -1