57763798 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 51 52 53 54 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 6 6 1 1 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 17 17 18 19 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 30 3 4 9 10 20 21 31 54 31 11 12 13 19 20 23 11 32 33 12 34 35 36 37 38 39 14 15 16 40 17 41 18 42 18 43 22 21 24 25 26 27 44 31 45 46 29 47 28 48 30 49 28 50 52 30 51 53 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 22 18 44 27 50 28 2 1 25 20 48 28 52 27 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 51 52 53 54 14.2619 4.6783 15.1279 15.1279 4.6318 3.3426 12.2619 4.6783 13.7619 13.7619 12.7619 12.7619 11.2619 10.7619 10.7619 9.7619 9.7619 9.2619 3.732 5.2619 3.732 8.2619 4.9889 2.866 6.2619 2.866 7.7619 6.7619 2 2 4.3211 14.3445 13.6542 13.6542 14.3445 12.8695 12.1793 12.1793 12.8695 11.0719 11.0719 9.4519 9.4519 7.9519 5.5359 5.3715 2.866 6.5719 2.866 8.0719 1.4631 6.4519 1.4631 4.2177 -2.3888 -1.4615 -2.8888 -1.8888 2.7933 1.6366 -2.3888 0.148 -1.5228 -3.2548 -1.5228 -3.2548 -2.3888 -1.5228 -3.2548 -1.5228 -3.2548 -2.3888 -0.1567 -0.6567 -1.1567 -2.3888 1.0985 0.3433 -0.6567 -1.6567 -1.5228 -1.5228 -0.1567 -1.1567 1.8428 -1.3107 -0.9122 -3.8654 -3.4669 -0.9122 -1.3107 -3.4669 -3.8654 -0.9858 -3.7917 -0.9858 -3.7917 -2.9257 0.8065 1.5864 0.9633 -0.1198 -2.2767 -0.9858 0.1533 -2.0597 -1.4667 3.2548 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 17 19 19 21 24 26 29 20 21 19 20 14 15 16 17 18 18 21 24 26 29 30 30 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006000000000000000000000000001600000003C608000000000005801F400001E04000800000C08C5DE04B0C9B30C120AAC0324F24C70C3F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(1<I>E</I>,3<I>E</I>)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(1E,3E)-4-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(1E,3E)-4-[4-(1,1-diketo-1,4-thiazinan-4-yl)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O4S2/c26-23(27)17-25-20-6-2-3-7-21(20)30-22(25)8-4-1-5-18-9-11-19(12-10-18)24-13-15-31(28,29)16-14-24/h1-12H,13-17H2/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEMKRKXVCPGNQQ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.10992457 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N2O4S2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)(=O)CCN1C2=CC=C(C=C2)C=CC=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)(=O)CCN1C2=CC=C(C=C2)/C=C/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 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.10992457 31 0 0 0 2 2 0 0 1 -1