5473758 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 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 3 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 8 11 10 12 5 7 8 6 9 10 11 13 12 14 17 28 29 19 18 30 31 20 15 16 21 32 22 33 23 34 24 35 36 37 38 39 40 41 25 42 26 43 23 44 24 45 46 47 27 48 27 49 50 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 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 1 10 2 4 20 26 43 1 1 19 8 42 25 48 27 2 1 26 20 49 27 50 25 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 9.3568 4.6783 10.7506 4.6783 10.9598 3.732 11.4184 9.7619 4.9889 5.2619 10.0938 3.732 11.8258 2.866 10.0938 2.866 12.397 4.3211 9.2619 6.2619 11.8258 2 10.9598 2 8.2619 6.7619 7.7619 11.6497 10.8921 5.5359 5.3715 12.3628 2.866 9.5569 2.866 12.2691 13.0036 12.5248 4.7826 3.907 3.8596 9.5719 6.5719 12.3628 1.4631 10.9598 1.4631 7.9519 6.4519 8.0719 -1.9192 0.782 -1.1144 2.3914 -2.0862 2.0867 -0.3701 -1.0114 3.342 1.5867 -2.5862 1.0867 -2.5862 2.5867 -3.5862 0.5867 -0.5764 4.0862 -0.1454 1.5867 -3.5862 2.0867 -4.0862 1.0867 -0.1454 0.7207 0.7207 0.2051 -0.0425 3.0499 3.8298 -2.2762 3.2067 -3.8962 -0.0333 -1.183 -0.7042 0.0303 4.5003 4.5477 3.6722 0.3916 2.1236 -3.8962 2.3967 -4.7062 0.7767 -0.6823 0.1837 1.2576 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 11 12 13 14 15 16 21 22 8 11 5 8 11 13 12 14 15 16 21 22 23 24 23 24 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000600000000000000000000000000162C0000030600000000000005801F400001C04000000000808C1560432C1B30C1008A4012462440083F0A0610A3848D83C3864980820A2E09191842008608000E8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>)-3-ethyl-2-[(2<I>E</I>,4<I>E</I>)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FYXWDSGGZAMYFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.13026609 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N2S2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN\1C2=CC=CC=C2S/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.13026609 27 0 0 0 3 3 0 0 1 1