63187926 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 17 16 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 18 17 7 9 15 7 8 14 25 26 7 10 11 9 12 13 15 19 16 20 17 21 18 22 15 16 23 18 24 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 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 2 5.5443 9.1279 5.5443 10.1279 7.1279 6.1279 4.5981 4.5981 7.6279 7.6279 3.732 3.732 9.1279 8.6279 8.6279 2.866 2.866 7.3179 7.3179 3.732 3.732 8.9379 2.3291 10.4379 10.4379 1.366 -0.4387 -1.366 1.1708 0.366 0.366 0.366 0.866 -0.134 -0.5 1.232 1.366 -0.634 0.366 -0.5 1.232 0.866 -0.134 -1.0369 1.769 1.986 -1.254 1.769 -0.444 0.903 -0.1709 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 8 8 9 10 11 12 13 14 14 17 7 9 7 8 10 11 9 12 13 15 16 17 18 15 16 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073010044000000000000000000000000016000000030600000000000005801F400001D06100000000C0A815E2830C1B2481008A4032462440083F0A0610F3848983C3066980820A2E19391842008609000E8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-chloro-1,3-benzothiazol-2-yl)-2-fluoro-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-chloro-1,3-benzothiazol-2-yl)-2-fluoroaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-chloro-1,3-benzothiazol-2-yl)-2-fluoroaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-chloro-1,3-benzothiazol-2-yl)-2-fluoroaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-chloranyl-1,3-benzothiazol-2-yl)-2-fluoranyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(5-chloro-1,3-benzothiazol-2-yl)-2-fluoro-phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H8ClFN2S/c14-8-2-4-12-11(6-8)17-13(18-12)7-1-3-10(16)9(15)5-7/h1-6H,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOFWVMMZHWDXJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.0080753 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H8ClFN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1C2=NC3=C(S2)C=CC(=C3)Cl)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1C2=NC3=C(S2)C=CC(=C3)Cl)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.0080753 18 0 0 0 0 0 0 0 1 -1