5474789 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 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 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 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 23 24 25 7 11 8 12 5 7 9 6 8 10 11 14 12 16 13 15 19 26 27 21 28 29 17 18 20 30 22 31 20 32 23 33 24 34 25 35 36 37 38 39 40 41 42 24 43 25 44 45 46 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 2 4 15 20 32 1 1 13 7 30 20 39 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 7.8568 4.6783 9.2506 4.6783 9.4598 3.732 8.2619 5.2619 9.9184 4.9889 8.5938 3.732 7.7619 10.3258 6.2619 2.866 8.5938 2.866 10.897 6.7619 4.3211 10.3258 2 9.4598 2 10.1497 9.3921 5.5359 5.3715 8.0719 10.8628 6.5719 2.866 8.0569 2.866 10.7691 11.5036 11.0248 6.4519 4.7826 3.907 3.8596 10.8628 1.4631 9.4598 1.4631 -1.4862 0.349 -0.6814 1.9584 -1.6532 1.6537 -0.5784 1.1537 0.0629 2.9089 -2.1532 0.6537 0.2877 -2.1532 1.1537 2.1537 -3.1532 0.1537 -0.1433 0.2877 3.6532 -3.1532 1.6537 -3.6532 0.6537 0.6381 0.3905 2.6169 3.3968 0.8246 -1.8432 1.6906 2.7737 -3.4632 -0.4663 -0.75 -0.2712 0.4633 -0.2493 4.0673 4.1147 3.2392 -3.4632 1.9637 -4.2732 0.3437 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 14 16 17 18 22 23 7 11 5 7 11 14 12 16 17 18 22 23 24 25 24 25 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 474 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 4 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-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-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-[(<I>E</I>)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JGLWGLKNDHZFAP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.11461603 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21N2S2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC=CC=C2SC1=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\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 2021.10.14 365.11461603 25 0 0 0 2 2 0 0 1 1