10765601 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 35 16 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 5 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 21 22 22 23 23 24 24 25 26 27 15 18 8 9 6 7 10 14 15 21 8 28 29 9 30 31 32 33 34 35 11 12 16 36 17 37 16 17 19 18 22 20 38 39 23 20 40 41 26 42 43 24 44 25 45 25 46 47 27 48 1 1 1 1 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 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 3 1 19 13 40 20 41 15 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 5.4409 3.2152 11.2988 9.2988 3.2152 9.7988 9.7988 10.7988 10.7988 8.2988 7.7988 7.7988 6.2988 2.269 3.7988 6.7988 6.7988 2.269 5.2988 4.7988 3.5259 1.403 1.403 0.5369 0.5369 2.858 2.1902 9.2162 9.9065 9.9065 9.2162 10.6912 11.3814 11.3814 10.6912 8.1088 8.1088 6.4888 6.4888 4.9888 5.1088 4.0728 3.9084 1.403 1.403 0 0 1.7761 0 4.0359 3.9746 3.9746 5.6453 3.1085 4.8406 3.1085 4.8406 3.9746 4.8406 3.1085 3.9746 5.3406 4.8406 4.8406 3.1085 4.3406 3.9746 4.8406 6.5958 5.8406 3.8406 5.3406 4.3406 7.3401 8.0844 2.8965 2.498 5.4512 5.0526 2.498 2.8965 5.0526 5.4512 5.3775 2.5716 5.3775 2.5716 3.4376 5.3775 6.3038 7.0838 6.4606 3.2206 5.6506 4.0306 8.5459 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 10 10 11 12 13 13 14 14 18 22 23 24 15 18 14 15 11 12 16 17 16 17 18 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004010000000000000000000000001600000003C608000000000005801F400001E04000000000C08E1DE0630C1B30C1408E41B2462440083F0A0610A3848D83C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]morpholine;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(<I>E</I>)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(E)-2-(3-propargyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]morpholine;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N2OS.BrH/c1-2-13-24-20-5-3-4-6-21(20)26-22(24)12-9-18-7-10-19(11-8-18)23-14-16-25-17-15-23;/h1,3-12H,13-17H2;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUCFQZLQYFRKMK-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.05580 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21BrN2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C#CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4CCOCC4.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C#CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4CCOCC4.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.05580 27 0 0 0 1 1 0 0 2 -1