3168637 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 16 16 8 8 8 7 7 7 7 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 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 14 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 26 27 28 28 28 29 29 29 15 16 24 14 28 13 25 29 12 13 32 11 15 15 24 37 18 24 38 11 13 30 31 16 14 17 19 33 20 34 22 23 21 35 21 36 39 26 40 27 41 26 27 42 43 44 45 46 47 48 49 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 41 42 43 44 45 46 47 48 49 7.4128 9.0884 2.866 6.3301 12.8408 4.5981 7.2437 8.9073 10.4896 5.4641 6.3301 4.5981 5.4641 3.732 7.9128 6.4347 5.4641 11.0774 3.732 5.4641 4.5981 10.6707 12.0719 9.4951 12.253 11.2585 12.6597 2 13.8353 5.252 4.8535 4.0611 5.9739 6.001 3.1951 6.001 9.1595 10.7418 4.5981 10.0541 12.3241 11.0063 13.2763 1.69 1.4631 2.31 13.7705 14.4519 13.9001 1.6162 2.3682 -2.5862 -1.5862 4.5862 -1.5862 0.007 0.6457 1.3502 -0.0862 0.4138 -2.5862 -1.0862 -3.0862 0.7502 1.4083 -3.0862 2.1592 -4.0862 -4.0862 -4.5862 3.0727 2.0546 1.4547 3.7772 3.8817 2.8637 -3.0862 4.4817 0.4964 -0.1939 -1.2762 1.8232 -2.7762 -4.3962 -4.3962 0.0793 0.7838 -5.2062 3.1375 1.4882 4.4481 2.7988 -2.5493 -3.3962 -3.6232 3.8651 4.4169 5.0983 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 12 12 14 17 18 18 19 20 22 23 25 25 15 16 11 15 16 14 17 19 20 22 23 21 21 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00060000000000000000000000000016000000030600000000000000001D000001E0410000000080C85D602B3D792C81408AC012572740082F8A9612A39098815376C888E263AE4F59B8530286CD413D8E827B040000000400000000010000080000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]thiazol-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[[(4-methoxyanilino)-sulfanylidenemethyl]amino]-4-thiazolyl]-N-(2-methoxyphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)thiocarbamoylamino]thiazol-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N4O3S2/c1-26-15-9-7-13(8-10-15)21-19(28)24-20-22-14(12-29-20)11-18(25)23-16-5-3-4-6-17(16)27-2/h3-10,12H,11H2,1-2H3,(H,23,25)(H2,21,22,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 REXBSCYLXSZSMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.09768286 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=S)NC2=NC(=CS2)CC(=O)NC3=CC=CC=C3OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=S)NC2=NC(=CS2)CC(=O)NC3=CC=CC=C3OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.09768286 29 0 0 0 0 0 0 0 1 -1