56611738 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 33 34 35 16 16 16 8 8 8 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 7 -1 1 1 1 1 2 2 3 3 3 4 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 19 20 20 21 21 22 23 24 4 5 6 11 12 15 7 8 22 33 13 15 23 34 35 12 14 13 16 17 19 18 17 25 26 20 21 27 28 29 22 30 24 31 23 24 32 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 33 34 35 3.732 5.5443 9.1279 3.732 2.732 4.732 8.6279 10.1279 5.5443 10.1279 3.732 4.5981 4.5981 2.866 6.1279 3.732 2.866 7.1279 2 7.6279 7.6279 8.6279 9.1279 8.6279 3.732 2.3291 2.31 1.4631 1.69 7.3179 7.3179 8.9379 3.1951 10.4379 10.4379 1.644 0.4488 -2.088 2.644 1.644 1.644 -2.954 -2.088 -1.1607 -0.356 0.644 0.144 -0.856 0.144 -0.356 -1.356 -0.856 -0.356 0.644 -1.222 0.5101 -1.222 -0.356 0.5101 -1.976 -1.166 1.181 0.954 0.1071 -1.7589 1.047 1.047 2.954 0.181 -0.8929 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 12 13 14 16 18 18 20 21 22 23 12 15 13 15 12 14 13 16 17 17 20 21 22 24 23 24 -1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371C073380060000000000000000000000000016000000030600000000000005801F400001C04100800000C08815E0032C1B248108AA40324624470C3F0E0610A3808983C3064980820A2E0919184200C609000E8C8071080000E08000080200403001000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(6-methyl-7-sulfo-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-7-sulfo-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-7-sulfo-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-7-sulfo-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-7-sulfo-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-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N2O5S3/c1-7-2-5-10-12(13(7)24(19,20)21)22-14(16-10)8-3-4-9(15)11(6-8)23(17)18/h2-6H,15H2,1H3,(H,17,18)(H,19,20,21)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGEJDTPIKFTGOP-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.98300998 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11N2O5S3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)[O-])S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)[O-])S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 189 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.98300998 24 0 0 0 0 0 0 0 1 -1