24762085 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 16 8 8 8 8 7 7 7 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 20 20 20 23 23 23 24 25 25 26 26 27 28 28 18 21 19 22 27 46 29 19 21 36 8 22 41 24 43 10 18 21 14 15 19 16 17 23 18 22 30 31 16 32 17 33 34 35 24 25 26 37 38 39 40 27 42 28 44 29 29 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 20 25 26 24 8 40 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 8.2295 6.3848 9.1431 10.0091 11.7411 6.5659 10.8751 10.8751 9.0385 8.0604 4.9836 2.9945 10.0091 4.5768 4.3958 3.5823 3.4013 9.1431 5.9781 11.7411 7.5604 10.0091 2 11.7411 10.8751 12.6072 10.8751 12.6072 11.7411 10.6197 10.2211 4.9413 4.648 3.3301 3.0368 6.3137 1.9352 1.3834 2.0648 12.2781 11.4121 10.3382 10.3382 13.1441 13.1441 9.4722 2.366 4.7272 0.7728 -3.7272 -4.7272 3.0047 0.7728 -0.2272 3.7673 3.9752 3.7092 3.5001 2.2728 2.7956 4.5182 2.6911 4.4136 2.7728 3.8137 -1.7272 3.1092 1.2728 3.3956 -0.7272 -2.2272 -2.2272 -3.2272 -3.2272 -3.7272 2.1651 2.8554 2.294 5.0846 2.1247 4.9152 2.4383 4.0122 3.3308 2.779 -0.4172 1.0828 -1.9172 -0.5372 -1.9172 -3.5372 -3.4172 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 10 11 11 12 12 14 15 18 21 10 18 21 14 15 16 17 16 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 743 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80040000000000000000000000000016000000030400000000000000001C000001E04180800000C04C1DA04331082E20208AE02A176700292008264201B1FA8817004C888203AA0DD1184610870D9020889871888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[2-[2-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-oxo-ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[2-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]hydrazo]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[5-[2-[2-[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[2-[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[5-[2-oxidanylidene-2-[2-[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[2-[N'-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto-ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N5O4S/c1-11-2-5-13(6-3-11)18(28)21-19-24-23-17(29-19)9-16(27)22-20-10-12-4-7-14(25)15(26)8-12/h2-8,10,20,26H,9H2,1H3,(H,22,27)(H,21,24,28)/b12-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLHADGJJTQLKSX-BENRWUELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.10012521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)CC(=O)NNC=C3C=CC(=O)C(=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)CC(=O)NN/C=C\3/C=CC(=O)C(=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.10012521 29 0 0 0 1 1 0 0 1 -1