60451300 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 8 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 23 7 10 14 22 24 41 24 6 10 7 9 11 9 12 19 25 15 12 26 27 16 17 18 20 21 16 28 29 20 30 21 31 32 33 34 37 38 23 35 36 24 39 40 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 15 10 28 16 29 13 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 5.5443 11.6279 14.6279 13.1279 5.5443 4.5981 4.5981 2.866 3.732 6.1279 3.732 2.866 8.6279 10.6279 7.1279 7.6279 9.1279 9.1279 2 10.1279 10.1279 12.1279 13.1279 13.6279 3.732 3.732 2.3291 7.4379 7.3179 8.8179 8.8179 2.31 1.4631 1.69 11.5453 12.2356 10.4379 10.4379 13.7105 13.0202 14.9379 0.4273 0.366 -1.366 -2.232 2.0368 1.732 0.7321 1.732 2.232 1.232 0.2321 0.7321 0.366 0.366 1.232 0.366 -0.5 1.232 2.232 -0.5 1.232 -0.5 -0.5 -1.366 2.8521 -0.3879 0.4221 1.769 -0.1709 -1.0369 1.769 2.769 2.542 1.6951 -0.7121 -1.1106 -1.0369 1.769 -0.2879 0.1106 -1.903 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 8 8 11 13 13 14 14 17 18 7 10 6 10 7 9 11 9 12 12 17 18 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0612A3848983D366C980C26A6E4B19B867828E5E011E8E80790C0000E30000040000001006000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[(<I>E</I>)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17NO3S/c1-13-2-8-17-16(12-13)20-18(24-17)9-5-14-3-6-15(7-4-14)23-11-10-19(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/b9-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFSKXLVEFQNNSU-WEVVVXLNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.09291458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)SC(=N2)C=CC3=CC=C(C=C3)OCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)SC(=N2)/C=C/C3=CC=C(C=C3)OCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.09291458 24 0 0 0 1 1 0 0 1 -1