5938458 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 17 18 18 19 20 21 15 16 8 8 15 21 29 16 21 30 18 12 13 14 11 15 16 17 22 17 23 19 24 20 25 26 19 20 27 28 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 12 9 23 17 26 11 2 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 7.1962 3.732 5.4641 2 3.732 5.4641 6.3301 2.866 2.866 4.5981 3.732 2.866 3.732 2 4.5981 5.4641 3.732 2.866 3.732 2 6.3301 3.1951 2.3291 4.269 1.4631 4.269 4.269 1.4631 5.4641 6.8671 -3.69 -3.69 -0.69 4.31 4.31 -3.69 -2.19 3.81 0.81 -2.19 -1.69 -0.19 1.31 1.31 -3.19 -1.69 -0.69 2.81 2.31 2.31 -3.19 -2 -0.5 1 1 -0.38 2.62 2.62 -4.31 -1.88 8 8 8 8 8 8 9 9 13 14 18 18 13 14 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338004000000000000000000000000000000000003C4000000000000000010000001E04140000000C0881980031C082D040008D02255253008200002002092888010064CA88202A88D19184200068810208C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(<I>E</I>)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H9N3O4S/c17-11-10(12(18)15-13(21)14-11)3-1-2-8-4-6-9(7-5-8)16(19)20/h1-7H,(H2,14,15,17,18,21)/b2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ASHTWBZQBQOVFH-OWOJBTEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.03137695 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H9N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1/C=C/C=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.03137695 21 0 0 0 1 1 0 0 1 -1