59937725 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 60 61 62 63 64 65 66 67 68 69 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 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 1 1 1 1 1 5 -1 8 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 35 35 35 13 16 14 17 36 69 36 37 37 9 11 13 10 12 14 15 38 39 18 40 41 16 22 17 23 20 21 25 42 43 29 30 26 44 45 20 21 24 46 47 27 48 28 49 33 50 51 36 52 53 37 54 55 31 34 32 35 31 56 32 57 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 1 7 20 19 46 1 1 19 20 24 21 47 14 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 5.5443 8.7228 5.1406 3.8514 14.0772 13.72 5.5443 10.1166 5.855 10.7845 4.5981 10.3258 6.1279 9.1279 5.1871 4.5981 9.4598 11.763 7.6279 7.1279 8.6279 3.732 11.1919 7.1279 5.4978 12.4308 2.866 11.1919 3.732 9.4598 2.866 10.3258 7.6279 2 12.0579 4.8299 13.4093 6.4019 6.2375 11.0157 10.2581 4.6402 4.8046 11.5317 12.2893 7.4379 8.9379 3.732 11.7288 6.653 6.653 6.0447 5.8803 12.6621 11.9045 3.732 8.9229 2.3291 10.3258 7.091 7.9379 8.1648 2.31 1.4631 1.69 11.7479 12.5948 12.3679 4.7265 -1.2044 -3.0396 4.7452 3.5884 -0.4144 -2.1092 0.405 -2.2348 1.3555 -1.4905 0.1003 -3.2066 -0.3997 -2.1318 2.0998 -0.8997 -3.7066 -1.6967 -1.2658 -0.3997 -1.2658 0.6003 -3.7066 -2.1318 3.0504 -0.9524 0.1003 -4.7066 -1.3997 -4.7066 -0.8997 -5.2066 -2.9978 0.6003 -5.2066 3.7947 -1.1587 1.0635 1.8434 -0.9153 -1.1629 2.3918 1.6119 -2.272 -2.0244 0.1372 -0.7288 1.2203 -3.3966 -1.7332 -2.5303 2.7583 3.5383 -0.3772 -0.6248 -2.0197 -5.0166 -1.2097 -5.8266 -3.3078 -3.5347 -2.6878 1.1372 0.9103 0.0633 -5.7436 -5.5166 -4.6697 5.2066 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 11 11 12 12 16 17 22 23 27 28 29 30 14 17 12 14 16 22 17 23 29 30 27 28 31 32 31 32 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 873 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800600000000000000000000000000162C0000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8073480000E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(<I>E</I>)-2-[(<I>Z</I>)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(4-oxidanyl-4-oxidanylidene-butyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32N2O4S2/c1-4-21(17-26-30(13-5-7-28(32)33)22-15-19(2)9-11-24(22)36-26)18-27-31(14-6-8-29(34)35)23-16-20(3)10-12-25(23)37-27/h9-12,15-18H,4-8,13-14H2,1-3H3,(H-,32,33,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXTKGNDYACYCAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.18034985 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCCC(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)C)CCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C)CCCC(=O)[O-])/C=C\3/N(C4=C(S3)C=CC(=C4)C)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.18034985 37 0 0 0 2 2 0 0 1 -1