2252839 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 16 8 8 8 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 18 18 18 21 21 22 22 23 23 24 24 25 25 26 27 27 27 13 19 17 19 20 8 10 15 17 18 19 20 21 41 9 14 11 12 11 16 28 13 29 17 30 31 32 33 34 35 36 37 38 20 39 40 22 24 23 42 25 27 26 43 26 44 45 46 47 48 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 12 9 29 13 1 17 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 7.0468 4.8255 6.5856 5.4641 9.5307 5.4641 3.732 8.6172 7.948 9.4262 8.448 6.9535 6.5468 8.4093 10.3967 10.1693 5.5686 4.5981 6.3776 4.5981 3.732 2.866 2.866 4.5981 3.732 4.5981 2 8.1959 6.5891 7.8028 8.2804 9.0157 10.0867 10.9337 10.7067 10.5842 10.6301 9.7545 4.386 3.9875 3.1951 2.3291 5.135 3.732 5.135 1.69 1.4631 2.31 1.0625 2.3898 -0.6588 -1.2739 2.6102 0.7261 -1.2739 2.2035 2.9466 3.6048 3.8127 2.8421 1.9286 1.2253 2.1102 4.2739 1.7206 0.2261 0.3194 -0.7739 -2.2739 -2.7739 -3.7739 -2.7739 -4.2739 -3.7739 -4.2739 4.3791 3.3437 1.3542 0.6189 1.0964 1.5733 1.8002 2.6472 3.8131 4.6887 4.7346 0.8087 0.1185 -0.9639 -2.4639 -2.4639 -4.8939 -4.0839 -3.7369 -4.5839 -4.8108 8 8 8 8 8 8 8 8 8 8 8 5 5 8 9 10 21 21 22 23 24 25 8 10 9 11 11 22 24 23 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030000000000000000001C000001E04100000000C08C1DE0432C093CC1008A8032572540082802061023008D820B864D80860E2C091B1942008609620C8C9871080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylene]thiazolidin-3-yl]-N-(m-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-3-thiazolidinyl]-N-(3-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5<I>Z</I>)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-<I>N</I>-(3-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-2,4-bis(oxidanylidene)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-2,4-diketo-5-[(1,2,5-trimethylpyrrol-3-yl)methylene]thiazolidin-3-yl]-N-(m-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N3O3S/c1-12-6-5-7-16(8-12)21-18(24)11-23-19(25)17(27-20(23)26)10-15-9-13(2)22(4)14(15)3/h5-10H,11H2,1-4H3,(H,21,24)/b17-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUWWUGSWWBLLEW-YVLHZVERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=C(N(C(=C3)C)C)C)/SC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13036271 27 0 0 0 1 1 0 0 1 -1