459117 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 4 6 5 6 10 25 26 5 8 9 7 12 13 10 17 11 18 11 19 14 20 15 21 16 22 16 23 24 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 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 6.0812 6.0812 2.5369 5.135 5.135 6.6648 7.6648 4.269 4.269 3.403 3.403 8.1648 8.1648 9.1648 9.1648 9.6648 4.269 4.269 2.866 7.8548 7.8548 9.4748 9.4748 10.2848 2 2.5369 0.4947 -1.1147 0.69 0.19 -0.81 -0.31 -0.31 0.69 -1.31 0.19 -0.81 0.556 -1.176 0.556 -1.176 -0.31 1.31 -1.93 -1.12 1.093 -1.713 1.093 -1.713 -0.31 0.38 1.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 7 7 8 9 10 12 13 14 15 4 6 5 6 5 8 9 12 13 10 11 11 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 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 1 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 00000371C073000040000000000000000000000000016000000030600000000000005801F400001C04100000000C08815E0030C1B2481008A4032462440083F0A0610A3848983C3064980820A2E0919184200C609000E8C8071080000E00008000200001000001000040000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-1,3-benzothiazol-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-1,3-benzothiazol-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-1,3-benzothiazol-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-1,3-benzothiazol-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-1,3-benzothiazol-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-phenyl-1,3-benzothiazol-6-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10N2S/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KRLJYUSJAVJLTM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.05646950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.05646950 16 0 0 0 0 0 0 0 1 -1