2826731 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 16 8 7 7 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 18 11 1 1 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 6 7 16 30 6 8 11 18 26 6 9 10 8 12 13 14 19 15 20 14 15 16 21 17 22 23 24 17 25 27 28 29 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 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 6.0812 2.5369 6.0812 10.6648 7.6648 6.6648 5.135 5.135 8.1648 8.1648 9.6648 4.269 4.269 9.1648 9.1648 3.403 3.403 11.1648 7.8548 7.8548 4.269 4.269 9.4748 9.4748 2.866 10.9748 11.4748 11.7018 10.6279 2 1.0062 1.2015 -0.6033 0.2015 0.2015 0.2015 0.7015 -0.2985 -0.6645 1.0675 0.2015 1.2015 -0.7985 -0.6645 1.0675 0.7015 -0.2985 -0.6645 -1.2015 1.6044 1.8215 -1.4185 -1.2015 1.6044 -0.6085 0.7384 -1.2015 -0.3545 -0.9745 0.8915 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 7 7 8 9 10 11 11 12 13 16 6 7 6 8 9 10 8 12 13 14 15 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200040000000000000000000000000016000000030600000000000005801F400001E04100800000C0C81DE0432C7B2C81208A4032462440083F0A0612A384898BC3E6C980826A2E2919384700864D011E8D807B0C0000E08400004000001001080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-((1<SUP>11</SUP>C)methylamino)phenyl]-1,3-benzothiazol-6-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQAQXZBSGZUUNL-BJUDXGSMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.0784668 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [11CH3]NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.0784668 18 0 0 0 0 0 0 1 1 -1