66201714 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 16 8 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 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 3 4 8 18 9 11 9 12 19 31 32 9 10 14 10 13 21 12 16 17 15 22 15 23 24 19 25 20 26 27 28 29 20 30 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 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 9.6648 6.0812 10.5309 8.7988 6.0812 2.5369 7.6648 9.1648 6.6648 8.1648 5.135 5.135 9.6648 8.1648 9.1648 4.269 4.269 10.1648 3.403 3.403 7.8548 10.2848 7.8548 9.4748 4.269 4.269 10.7018 10.4748 9.6279 2.866 2 2.5369 0.933 0.0057 0.433 1.433 -1.6038 0.201 -0.799 0.067 -0.799 0.067 -0.299 -1.299 -0.799 -1.6651 -1.6651 0.201 -1.799 1.799 -0.299 -1.299 0.6039 -0.799 -2.202 -2.202 0.821 -2.419 1.489 2.336 2.109 -1.609 -0.109 0.821 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 8 8 11 11 12 13 14 16 17 19 9 11 9 12 10 14 10 13 12 16 17 15 15 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300060000000000000000000000000016000000030600000000000005801F400001C04100000000C08815E00B2C1B248100AA40324624470C3F0A0610A3848983C3064980820A2E0919184200C609000E8C8071080000E00008080200001000001010040000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylsulfonylphenyl)-1,3-benzothiazol-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylsulfonylphenyl)-1,3-benzothiazol-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylsulfonylphenyl)-1,3-benzothiazol-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylsulfonylphenyl)-1,3-benzothiazol-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylsulfonylphenyl)-1,3-benzothiazol-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-mesylphenyl)-1,3-benzothiazol-6-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N2O2S2/c1-20(17,18)11-4-2-3-9(7-11)14-16-12-6-5-10(15)8-13(12)19-14/h2-8H,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZKXTHITAUBFKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.03401998 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC=CC(=C1)C2=NC3=C(S2)C=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC=CC(=C1)C2=NC3=C(S2)C=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.03401998 20 0 0 0 0 0 0 0 1 -1