49829401 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 1 2 2 2 2 3 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 28 28 29 29 30 17 19 4 5 6 18 14 15 10 11 16 9 13 17 12 31 32 14 33 34 15 35 36 18 37 38 19 23 39 40 41 42 20 21 22 43 44 28 25 45 26 46 27 47 29 48 25 26 27 49 50 52 30 51 30 53 54 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 22 17 47 27 24 52 3 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 4.6783 7.2566 12.7619 8.2351 7.0504 7.4628 10.7619 4.6783 4.9889 11.2619 11.2619 5.9674 3.732 12.2619 12.2619 9.7619 5.2619 6.2781 3.732 9.2619 9.2619 6.2619 2.866 7.7619 8.2619 8.2619 6.7619 2.866 2 2 4.9684 4.3751 11.3695 10.6793 10.6793 11.3695 5.988 6.5812 12.8445 12.1542 12.1542 12.8445 6.2575 5.6643 9.5719 9.5719 6.5719 2.866 7.9519 7.9519 2.866 6.4519 1.4631 1.4631 -1.9871 1.9359 -2.0484 2.1421 2.9144 0.9574 -2.0484 -0.3776 0.5729 -1.1823 -2.9144 0.7791 -0.6823 -1.1823 -2.9144 -2.0484 -1.1823 1.7297 -1.6823 -2.9144 -1.1823 -1.1823 -0.1823 -2.0484 -2.9144 -1.1823 -2.0484 -2.1823 -0.6823 -1.6823 1.1926 0.6603 -0.5718 -0.9703 -3.1264 -3.525 0.1595 0.6918 -0.9703 -0.5718 -3.525 -3.1264 2.3493 1.817 -3.4513 -0.6454 -0.6454 0.4377 -3.4513 -0.6454 -2.8023 -2.5853 -0.3723 -1.9923 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 1 1 8 8 13 13 16 16 19 20 21 22 23 24 24 28 29 17 19 13 17 19 23 20 21 28 25 26 27 29 25 26 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 654 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001600000003C608000000000005801F400001E04000000000C08E5DE06B0C1B30C140AA40324624470C3F0A0610A3848D83C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(4-morpholinophenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-[4-(4-morpholinyl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(4-morpholin-4-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(4-morpholin-4-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(4-morpholin-4-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(4-morpholinophenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O4S2/c25-30(26,27)17-3-12-24-20-4-1-2-5-21(20)29-22(24)11-8-18-6-9-19(10-7-18)23-13-15-28-16-14-23/h1-2,4-11H,3,12-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VCFDLYUJFMRPKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.11774960 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.11774960 30 0 0 0 1 0 1 0 1 -1