57763887 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 44 45 46 47 48 49 50 16 16 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 8 1 1 1 1 1 2 2 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 23 24 24 24 25 25 26 26 27 27 28 3 4 9 10 20 22 29 50 29 11 12 13 19 20 24 11 30 31 12 32 33 34 35 36 37 14 15 17 38 18 39 17 18 21 40 41 22 25 23 23 42 26 43 29 44 45 27 46 28 47 28 48 49 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 21 16 42 23 43 20 2 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 44 45 46 47 48 49 50 12.7619 4.6783 13.6279 13.6279 4.6318 3.3426 10.7619 4.6783 12.2619 12.2619 11.2619 11.2619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 3.732 5.2619 6.7619 3.732 6.2619 4.9889 2.866 2.866 2 2 4.3211 12.8445 12.1542 12.1542 12.8445 11.3695 10.6793 10.6793 11.3695 9.5719 9.5719 7.9519 7.9519 6.4519 6.5719 5.5359 5.3715 2.866 2.866 1.4631 1.4631 4.2177 -1.9558 -1.8945 -2.4558 -1.4558 2.3603 1.2036 -1.9558 -0.285 -1.0898 -2.8218 -1.0898 -2.8218 -1.9558 -1.0898 -2.8218 -1.9558 -1.0898 -2.8218 -0.5897 -1.0898 -1.9558 -1.5898 -1.0898 0.6655 -0.0897 -2.0898 -0.5897 -1.5898 1.4098 -0.8777 -0.4792 -3.4324 -3.0338 -0.4792 -0.8777 -3.0338 -3.4324 -0.5528 -3.3587 -0.5528 -3.3587 -2.4927 -0.5528 0.3735 1.1534 0.5303 -2.7098 -0.2797 -1.8998 2.8218 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 13 14 15 16 16 19 19 22 25 26 27 20 22 19 20 14 15 17 18 17 18 22 25 26 27 28 28 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001600000003C608000000000005801F400001E04000800000C08C5DE04B0C9B30C120AAC0324F24C70C3F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(<I>E</I>)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(1,1-diketo-1,4-thiazinan-4-yl)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O4S2/c24-21(25)15-23-18-3-1-2-4-19(18)28-20(23)10-7-16-5-8-17(9-6-16)22-11-13-29(26,27)14-12-22/h1-10H,11-15H2/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUWIJIZVPWDNGX-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.09427450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N2O4S2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CS(=O)(=O)CCN1C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CS(=O)(=O)CCN1C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4S3)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.09427450 29 0 0 0 1 1 0 0 1 -1