56403012 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 26 26 26 12 14 13 26 9 11 28 46 28 12 15 27 16 17 18 10 29 30 21 31 32 16 19 13 17 15 22 23 33 34 20 35 20 36 39 27 37 38 24 40 25 41 25 42 43 28 44 45 1 1 1 1 1 1 1 1 2 2 1 3 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 13 2 12 17 34 8 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 6.9164 9 6 11.5 10 6.9164 2 8.5 5.5 4.5 7 7.5 8.5 5.9702 5.9702 7.5 9 9 7.5 8.5 4 5.1042 5.1042 4.2381 4.2381 10 3 10.5 5.3923 6.0826 4.6077 3.9174 7.19 9.62 9.62 7.19 3.8923 4.5826 8.81 5.1042 5.1042 3.7012 3.7012 9.8923 10.5826 11.81 1.6708 1.732 -1.732 2.5981 3.4641 0.0613 -3.4641 -0.866 -2.5981 -2.5981 -1.732 0.866 0.866 1.366 0.366 -0.866 -0 -1.732 -2.5981 -2.5981 -3.4641 1.866 -0.134 1.366 0.366 1.732 -3.4641 2.5981 -3.2087 -2.8101 -1.9875 -2.386 -0.3291 -0 -1.732 -3.135 -4.0747 -3.6762 -3.135 2.486 -0.754 1.676 0.056 1.1215 1.52 3.135 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 11 11 14 14 15 18 19 22 23 24 12 14 12 15 16 18 16 19 15 22 23 20 20 24 25 25 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 604 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA5DE02B0CFB2081608BC0724F24C0083F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]vinyl]sulfanylacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]thio]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]sulfanylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]sulfanylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]sulfanylethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]vinyl]thio]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N2O3S2/c22-10-3-4-11-26-16-7-5-6-15(12-16)13-19(27-14-20(24)25)21-23-17-8-1-2-9-18(17)28-21/h1-2,5-9,12-13H,3-4,11,14H2,(H,24,25)/b19-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZAPPUTQAQZBXLX-CPNJWEJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.07588479 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)OCCCC#N)SCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCCCC#N)/SCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.07588479 28 0 0 0 1 1 0 0 1 -1