7936336 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 16 8 8 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 2 2 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 21 21 22 22 23 24 25 25 25 6 7 9 20 20 6 8 6 9 10 8 12 13 11 15 26 16 27 18 28 19 29 20 21 22 16 30 31 23 24 25 19 32 33 23 34 24 35 36 37 38 39 40 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 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 4.6783 6.2619 7.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 7.7619 2.866 2.866 6.2619 7.7619 8.2619 5.2619 2 2 6.7619 6.7619 5.2619 6.2619 4.7619 4.7619 6.4519 8.0719 2.866 2.866 8.0719 8.8819 1.4631 1.4631 7.3819 4.9519 6.5719 4.1419 4.2249 4.4519 5.2988 3.3358 0.799 -0.067 1.7264 2.5311 2.5311 3.0311 2.0311 1.6651 3.3971 1.6651 3.5311 1.5311 -0.933 3.3971 2.5311 -2.6651 3.0311 2.0311 -0.067 -1.799 -0.933 -2.6651 -1.799 -3.5311 3.934 1.1281 4.1511 0.9111 3.934 2.5311 3.3411 1.7211 -1.799 -0.3961 -3.202 -1.799 -3.2211 -4.068 -3.8411 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 8 9 10 11 12 13 14 14 15 17 17 18 21 22 6 7 6 8 9 10 8 12 13 11 15 16 18 19 21 22 16 23 24 19 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0032CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863B28E6C011E8E98798C8308E40000000000801008000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methylbenzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methylbenzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H15NO2S/c1-14-10-12-15(13-11-14)21(23)24-18-8-4-2-6-16(18)20-22-17-7-3-5-9-19(17)25-20/h2-13H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYMGNSPNXVFMHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.08234989 25 0 0 0 0 0 0 0 1 -1