57281839 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 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 3 -1 1 1 2 2 2 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 7 10 3 4 16 9 10 18 30 31 9 11 10 13 15 14 12 21 17 20 16 22 17 23 19 24 18 25 19 26 27 28 29 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 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 5.5443 9.1279 8.6279 10.1279 5.5443 10.1279 4.5981 7.1279 4.5981 6.1279 3.732 2.866 7.6279 3.732 7.6279 8.6279 2.866 9.1279 8.6279 2 3.732 7.3179 3.732 7.3179 2.3291 8.9379 2.31 1.4631 1.69 10.4379 10.4379 0.0057 0.933 1.799 0.933 -1.6038 -0.799 -0.299 -0.799 -1.299 -0.799 0.201 -0.299 0.067 -1.799 -1.6651 0.067 -1.299 -0.799 -1.6651 0.201 0.821 0.6039 -2.419 -2.202 -1.609 -2.202 0.7379 0.511 -0.336 -1.336 -0.2621 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 8 9 11 12 13 14 15 16 18 7 10 9 10 9 11 13 15 14 12 17 16 17 19 18 19 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 377 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300060000000000000000000000000016000000030600000000000005801F400001C04100000000C08815E0032C1B248100AA40324624460C3F0E0610A3848983C3064980820A2E09191842008609000E8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N2O2S2/c1-8-2-5-11-12(6-8)19-14(16-11)9-3-4-10(15)13(7-9)20(17)18/h2-7H,15H2,1H3,(H,17,18)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHSMPPIJFUGBSA-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.02619494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11N2O2S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.02619494 20 0 0 0 0 0 0 0 1 -1