23724230 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 55 56 57 58 59 17 16 16 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 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 1 1 -1 4 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 34 34 10 11 12 13 6 11 23 7 12 25 8 10 9 13 15 26 16 27 19 17 18 20 17 18 21 22 28 24 29 35 36 22 37 24 38 34 39 40 41 42 43 44 45 46 47 48 30 49 31 50 32 51 33 52 32 53 33 54 55 56 57 58 59 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 12 3 5 18 14 36 1 1 14 18 21 17 11 35 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 5.8064 4.8048 7.9833 3.411 7.9833 3.2018 8.9295 2.3358 9.7956 4.0678 4.3997 7.3997 8.9295 5.8997 2.3358 10.6616 4.8997 6.3997 4.0678 9.7956 6.3997 3.2018 2.7431 10.6616 7.6726 1.4418 9.7795 1.4418 11.5716 0.5357 10.6775 0.5357 11.5796 5.8997 4.5897 6.0897 4.6047 9.7956 6.8746 6.8746 3.2018 2.2817 2.3291 3.2046 11.1985 8.262 7.48 7.0833 1.449 9.239 1.449 12.1049 0 10.6751 0 12.1177 5.3628 5.5897 6.4366 0 6.5671 4.8546 5.7623 6.464 6.7342 6.1593 7.2342 6.6593 7.2342 5.6593 5.6593 5.1593 4.7933 8.2342 6.1593 4.7933 5.6593 8.2342 4.6593 3.9272 8.7342 5.018 5.1593 7.4145 6.6995 7.7008 8.7688 6.6661 7.2133 8.2286 8.255 7.7077 3.0612 4.2563 6.1962 8.5442 4.0393 3.5287 4.3258 9.3542 5.4321 4.5566 4.604 4.8493 7.6072 8.0039 7.2219 6.0795 8.0046 9.3888 6.3499 6.9013 8.8485 8.567 8.0157 3.3712 2.5243 2.7512 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 7 7 8 8 9 9 10 13 15 15 16 16 19 20 26 27 28 29 30 31 10 11 6 11 8 10 9 13 15 26 16 27 19 20 22 28 24 29 22 24 30 31 32 33 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B0000640000000000000000000000000162C000003060C1800000000058C1F400001C04000000000C08815E0432C1F30C1008A4032462440083F0A0610A3848D83C3844980820A2E09191842008608000E8C8071080800E900000C0001201002000018000240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylene]butylidene]benzo[e][1,3]benzothiazole;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-1-methyl-2-[(2Z)-2-[(1-methyl-2-benzo[e][1,3]benzothiazol-1-iumyl)methylidene]butylidene]benzo[e][1,3]benzothiazole;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-1-methyl-2-[(2<I>Z</I>)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2-[(Z)-2-[(Z)-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H25N2S2.ClH/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27;/h5-18H,4H2,1-3H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTZQODFHTUJZPJ-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.1147688 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H25ClN2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)C=C4N(C5=C(S4)C=CC6=CC=CC=C65)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C(=C/C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)/C=C\4/N(C5=C(S4)C=CC6=CC=CC=C65)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.1147688 34 0 0 0 2 2 0 0 2 -1