57281840 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 2 2 2 3 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 8 10 3 4 14 32 9 10 17 30 31 10 13 16 9 11 15 12 21 18 20 14 22 17 18 24 19 23 19 25 26 27 28 29 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 5.5443 9.1279 8.6279 10.1279 5.5443 10.1279 7.1279 4.5981 4.5981 6.1279 3.732 2.866 7.6279 8.6279 3.732 7.6279 9.1279 2.866 8.6279 2 3.732 7.3179 7.3179 3.732 2.3291 8.9379 2.31 1.4631 1.69 10.4379 10.4379 8.9379 1.8722 -0.6645 -1.5306 -0.6645 0.2628 1.0675 1.0675 1.5675 0.5675 1.0675 2.0675 1.5675 0.2015 0.2015 0.0675 1.9335 1.0675 0.5675 1.9335 2.0675 2.6875 -0.3355 2.4705 -0.5525 0.2575 2.4705 2.6044 2.3775 1.5306 1.6044 0.5306 -2.0675 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 17 8 10 9 10 13 16 9 11 15 12 18 14 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 382 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 2 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 00000371C073300060000000000000000000000000016000000030600000000000005801F400001C04100800000C08815E0032C1B248108AA40324624460C3F0E0610A3848983C3064980820A2E09191842008609000E8C8071080000E08000080000001001000010000000200000000000000 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)benzenesulfinic acid 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)benzenesulfinic acid 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)benzenesulfinic acid 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)benzenesulfinic acid 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)benzenesulfinic acid 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)benzenesulfinic acid 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHSMPPIJFUGBSA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 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 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 2021.05.07 124 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