58792537 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 36 37 38 39 40 41 42 43 16 16 16 16 8 8 8 8 8 8 8 8 7 7 6 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 1 1 2 2 3 3 3 3 4 4 5 10 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 26 28 29 29 29 5 6 7 16 15 19 8 9 14 29 10 27 42 11 12 43 17 19 23 38 16 17 18 21 22 26 20 24 25 22 30 31 27 28 27 32 28 33 34 35 36 37 39 40 41 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 3.732 5.5443 10.6279 9.1279 3.732 2.732 4.732 11.4939 9.7619 8.6279 9.1279 8.6279 5.5443 10.1279 4.5981 3.732 4.5981 2.866 6.1279 7.1279 3.732 2.866 9.1279 7.6279 7.6279 2 8.6279 8.6279 11.1279 3.732 2.3291 7.3179 7.3179 2.31 1.4631 1.69 8.9379 10.4379 10.591 11.4379 11.6648 3.1951 8.9379 0.4325 -0.7628 -2.4335 0.1645 1.4325 0.4325 0.4325 -1.9335 -2.9335 1.0306 1.8966 2.7626 -2.3722 -1.5675 -1.0675 -0.5675 -2.0675 -1.0675 -1.5675 -1.5675 -2.5675 -2.0675 -1.5675 -0.7015 -2.4335 -0.5675 -0.7015 -2.4335 -3.2996 -3.1875 -2.3775 -0.1645 -2.9705 -0.0306 -0.2575 -1.1044 -2.9705 -1.0306 -3.6096 -3.8365 -2.9896 1.7425 3.2996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 13 13 15 15 16 17 18 20 20 21 23 23 24 25 15 19 17 19 16 17 18 21 22 24 25 22 27 28 27 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 768 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733C0070000000000000000000000000016000000030600000000000005801F400001C04104C00000C08815E00B2C1B248108AA40324624470C3F0E0610A3808983C3064980820A2E0919184200C609000E8C8071080000E08000080200403001000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methanesulfonamido)-3-(trioxidanylsulfanyl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methanesulfonamido)-3-(trioxidanylthio)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methanesulfonamido)-3-(trioxidanylsulfanyl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methanesulfonamido)-3-(trioxidanylsulfanyl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-(methylsulfonylamino)-3-(trioxidanylsulfanyl)phenyl]-1,3-benzothiazole-7-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methanesulfonamido)-3-(trioxidanylthio)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14N2O8S4/c1-8-3-5-11-13(14(8)29(21,22)23)26-15(16-11)9-4-6-10(17-28(2,19)20)12(7-9)27-25-24-18/h3-7,17-18H,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QAMWPVRLBKOFRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.96330010 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14N2O8S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.5 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)NS(=O)(=O)C)SOOO)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)NS(=O)(=O)C)SOOO)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 222 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.96330010 29 0 0 0 0 0 0 0 1 -1