59018714 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 16 16 16 16 8 8 8 8 8 8 7 7 7 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 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 2 2 3 3 3 3 4 4 5 8 11 11 12 12 13 13 14 14 14 16 16 16 16 17 17 17 18 19 20 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 31 32 32 33 34 34 35 35 37 37 38 38 38 39 39 40 40 41 41 42 43 5 6 7 18 19 23 8 9 10 25 26 31 51 65 20 23 30 31 15 36 15 41 66 17 18 22 44 21 45 46 19 20 21 47 48 49 50 24 27 28 26 29 30 34 52 35 53 32 38 33 37 33 55 54 36 56 36 57 39 40 58 59 60 42 61 43 62 42 43 63 64 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 16 17 18 22 44 3 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 16.5579 14.6166 3.732 5.5443 17.4239 17.0579 16.0579 3.732 2.732 4.732 13.2228 5.5443 11.6279 10.1279 10.6279 15.6919 14.8258 15.6919 14.8258 13.9598 13.9598 16.5579 13.6279 13.1279 3.732 4.5981 12.1279 13.6279 2.866 4.5981 6.1279 2.866 3.732 11.6279 13.1279 12.1279 7.1279 2 7.6279 7.6279 9.1279 8.6279 8.6279 16.2288 14.4273 15.2244 13.4229 16.2479 17.0948 16.8679 17.9608 11.8179 14.2479 3.732 2.3291 11.0079 13.4379 2.31 1.4631 1.69 7.3179 7.3179 8.9379 8.9379 3.1951 10.4379 -3.3575 -2.3857 4.0475 2.8522 -2.8575 -4.2235 -2.4915 5.0475 4.0475 4.0475 -3.1904 1.2428 1.1815 2.0475 1.1815 -4.8575 -5.3575 -3.8575 -3.3575 -3.8575 -4.8575 -5.3575 -2.2826 -1.4166 3.0475 2.5475 -1.4166 -0.5506 2.5475 1.5475 2.0475 1.5475 1.0475 -0.5506 0.3154 0.3154 2.0475 3.0475 2.9135 1.1815 2.0475 2.9135 1.1815 -4.5475 -5.8324 -5.8324 -5.1675 -5.8944 -5.6675 -4.8206 -3.1675 -1.9535 -0.5506 0.4275 1.2375 -0.5506 0.8524 3.5844 3.3575 2.5106 3.4505 0.6445 3.4505 0.6445 5.3575 2.5844 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 11 11 12 12 16 19 24 24 25 25 26 27 28 29 30 32 34 35 37 37 39 40 41 41 19 23 26 31 20 23 30 31 22 20 27 28 26 29 30 34 35 32 33 33 36 36 39 40 42 43 42 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8007000000000000000000000000001620000003060C100000000005801F400001C04180800000D08815E0032C1B26A108AA60324624470C3F4E0610A381898343064980820A2E0919184200C609000E8C8071080000E08000080200403001000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazino]phenyl]-1,3-benzothiazole-7-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[4-[N'-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazino]phenyl]-1,3-benzothiazole-7-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H23N5O6S4/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39/h3,5-14,16H,4H2,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OBCBTHJMHSJEIB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 653.05311816 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H23N5O6S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 653.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC=C2C(=C1S(=O)(=O)O)SC(=N2)C3=CC=C(C=C3)N=NNC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC=C2C(=C1S(=O)(=O)O)SC(=N2)C3=CC=C(C=C3)N=NNC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 653.05311816 43 1 0 1 0 0 0 0 1 -1