40437644 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 17 16 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 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 29 30 30 30 28 9 10 7 22 13 12 13 35 10 11 13 21 31 10 14 15 11 16 20 18 19 18 32 19 33 17 34 23 26 36 37 23 38 39 40 41 24 27 42 25 43 28 30 44 45 46 29 47 29 48 49 50 51 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 7 3 13 21 31 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 41 42 43 44 45 46 47 48 49 50 51 16.1279 5.5443 12.1279 10.1279 10.1279 5.5443 11.6279 7.1279 4.5981 6.1279 4.5981 9.1279 10.6279 7.6279 7.6279 3.732 2.866 8.6279 8.6279 3.732 12.1279 13.1279 2.866 13.6279 14.6279 2 13.6279 15.1279 14.6279 15.1279 12.2479 7.3179 7.3179 3.732 10.4379 8.9379 8.9379 3.732 12.6648 12.4379 11.591 2.3291 13.3179 2.31 1.4631 1.69 13.3179 14.9379 14.591 15.4379 15.6648 -0.5 2.0368 -0.5 -0.5 1.232 0.4273 0.366 1.232 1.732 1.232 0.7321 1.232 0.366 2.0981 0.366 2.232 1.732 2.0981 0.366 0.2321 1.232 -0.5 0.7321 -1.366 -1.366 2.232 0.366 -0.5 0.366 -2.232 0.366 2.635 -0.1709 2.8521 1.769 2.635 -0.1709 -0.3879 0.9221 1.769 1.542 0.4221 -1.903 2.769 2.542 1.6951 0.903 0.903 -2.542 -2.769 -1.922 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 8 8 9 9 11 12 12 14 15 16 17 20 22 22 24 25 27 28 9 10 10 11 3 14 15 11 16 20 18 19 18 19 17 23 23 24 27 25 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C1EA1DE2232C7B2C81408AC032572540283F8A0612F3848983D766E980E26A2E5B39F873828E4D411F8E80790C0100E08200180000101001040030000020200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(4-chloro-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-(4-chloro-3-methylphenoxy)-<I>N</I>-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(4-chloranyl-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(4-chloro-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21ClN2O2S/c1-14-4-11-21-22(12-14)30-24(27-21)17-5-7-18(8-6-17)26-23(28)16(3)29-19-9-10-20(25)15(2)13-19/h4-13,16H,1-3H3,(H,26,28)/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BQJHHEMKEDYDCV-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.1012268 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21ClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C(C)OC4=CC(=C(C=C4)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)[C@@H](C)OC4=CC(=C(C=C4)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.1012268 30 1 1 0 0 0 0 0 1 -1