63231509 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 16 8 8 7 7 7 6 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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 7 10 10 13 15 20 8 10 12 28 29 21 8 9 11 12 22 14 23 14 15 16 24 17 19 25 18 26 19 21 27 30 31 32 1 1 1 1 1 1 1 2 1 1 1 3 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 27 28 29 30 31 32 6.0812 7.6648 6.6648 6.0812 2.5369 10.1648 5.135 5.135 4.269 6.6648 4.269 3.403 8.1648 3.403 7.6648 9.1648 8.1648 9.1648 9.6648 6.1648 9.6648 4.269 4.269 2.866 9.4748 7.8548 10.2848 2 2.5369 5.6279 5.8548 6.7018 2.1598 1.3551 -0.377 0.5503 2.3551 -2.9751 1.8551 0.8551 2.3551 1.3551 0.3551 1.8551 0.489 0.8551 -0.377 0.489 -1.243 -1.243 -0.377 -1.243 -2.109 2.9751 -0.2649 0.5451 1.026 -1.78 -0.377 2.0451 2.9751 -0.933 -1.78 -1.553 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 9 11 12 13 13 15 16 17 18 7 10 8 10 8 9 11 12 14 14 15 16 17 19 18 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0C81DE0232C7B2481408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B8C302E64D0114AE80F90C0100E20008100200041004001020040008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(6-azanyl-1,3-benzothiazol-2-yl)oxy]-3-methoxy-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11N3O2S/c1-19-13-6-9(8-16)2-5-12(13)20-15-18-11-4-3-10(17)7-14(11)21-15/h2-7H,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LUTFAXAPVKWEKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.05719778 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H11N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC2=NC3=C(S2)C=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC2=NC3=C(S2)C=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.05719778 21 0 0 0 0 0 0 0 1 -1