8636281 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 17 16 8 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 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 4 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 20 22 22 23 23 24 25 25 26 27 27 27 28 28 28 21 14 16 24 7 8 30 31 14 15 24 11 14 9 10 29 11 32 33 12 13 34 35 36 16 18 37 19 38 17 22 39 20 23 21 40 21 41 27 42 43 25 44 26 45 28 26 46 47 48 49 50 51 52 53 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 4 9 10 29 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 52 53 10.5695 6.3776 2.866 7.948 4.5981 5.5686 8.9426 6.9535 9.3493 9.5303 6.5468 10.3438 8.7615 5.4641 4.5981 7.0468 3.732 10.7506 9.1682 2.866 10.1628 5.4641 3.732 3.732 5.4641 4.5981 2 3.732 8.6904 7.8832 8.0128 6.9968 6.3519 9.0288 9.8948 10.0319 10.7082 8.1449 7.6634 11.3672 8.8038 3.2646 2.4675 6.001 3.1951 6.001 4.5981 1.69 1.4631 2.31 4.352 3.732 3.112 4.7396 -1.6464 -1.7396 0.9809 -1.7396 -0.2451 1.0854 0.8764 1.999 0.2764 -0.0372 2.1035 2.808 -1.2396 -2.7396 -0.9032 -3.2396 3.017 3.7215 -2.7396 3.8261 -3.2396 -4.2396 -1.2396 -4.2396 -4.7396 -3.2396 -0.2396 0.519 1.5975 0.3643 1.4949 1.0264 -0.088 -0.2252 0.6408 1.6019 2.7432 -0.968 3.0819 4.2231 -2.2647 -2.2647 -2.9296 -4.5496 -4.5496 -5.3596 -2.7027 -3.5496 -3.7765 -0.2396 0.3804 -0.2396 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 9 9 11 12 13 15 15 17 18 19 22 23 25 14 16 11 14 4 12 13 16 18 19 17 22 23 21 21 25 26 26 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200044000000000000000000000000016000000030600000000000000001D000001E06100000000C2AC5DE24B3D193C81008AC032572740082F0A9610F38098894186688886022E19B91942008689502C8C8271080800E04000000000200000800000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(N-acetyl-2-ethyl-anilino)thiazol-4-yl]methyl-[(1R)-1-(4-chlorophenyl)ethyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(N-acetyl-2-ethylanilino)-4-thiazolyl]methyl-[(1R)-1-(4-chlorophenyl)ethyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(<I>N</I>-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1<I>R</I>)-1-(4-chlorophenyl)ethyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1R)-1-(4-chlorophenyl)ethyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-(4-chlorophenyl)ethyl]-[[2-[ethanoyl-(2-ethylphenyl)amino]-1,3-thiazol-4-yl]methyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(N-acetyl-2-ethyl-anilino)thiazol-4-yl]methyl-[(1R)-1-(4-chlorophenyl)ethyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24ClN3OS/c1-4-17-7-5-6-8-21(17)26(16(3)27)22-25-20(14-28-22)13-24-15(2)18-9-11-19(23)12-10-18/h5-12,14-15,24H,4,13H2,1-3H3/p+1/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHGYKUYCVQCWBH-OAHLLOKOSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.1406863 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25ClN3OS+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1N(C2=NC(=CS2)C[NH2+]C(C)C3=CC=C(C=C3)Cl)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1N(C2=NC(=CS2)C[NH2+][C@H](C)C3=CC=C(C=C3)Cl)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.1406863 28 1 1 0 0 0 0 0 1 -1