ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid

C78H81ClN20O13S3 — CID 159708286

IUPACethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)NCC(=O)c1cnccc1C.CCOC(=O)c1nnc(-c2cnccc2C)s1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3nnc(-c4cnccc4C)s3)cc2C)ccn1.Cc1ccncc1-c1nnc(C(=O)O)s1.Cc1ccncc1C(=O)NN
InChIInChI=1S/C22H20N6OS.C13H15N3.C12H14N2O4.C11H11N3O2S.C9H7N3O2S.C7H9N3O.C4H5ClO3/c1-13-4-6-23-12-18(13)21-27-28-22(30-21)20(29)26-11-16-8-14(2)19(25-10-16)17-5-7-24-15(3)9-17;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-3-18-12(17)11(16)14-7-10(15)9-6-13-5-4-8(9)2;1-3-16-11(15)10-14-13-9(17-10)8-6-12-5-4-7(8)2;1-5-2-3-10-4-6(5)7-11-12-8(15-7)9(13)14;1-5-2-3-9-4-6(5)7(11)10-8;1-2-8-4(7)3(5)6/h4-10,12H,11H2,1-3H3,(H,26,29);3-6,8H,7,14H2,1-2H3;4-6H,3,7H2,1-2H3,(H,14,16);4-6H,3H2,1-2H3;2-4H,1H3,(H,13,14);2-4H,8H2,1H3,(H,10,11);2H2,1H3
InChIKeyMYMRXLGTAIHZIN-UHFFFAOYSA-N
MW1638.29 g/mol
LogP10.38
Rot. Bonds19

About ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid

ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 159708286) has the molecular formula C78H81ClN20O13S3 and a molecular weight of 1638.29 g/mol. Its IUPAC name is ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID159708286
Molecular FormulaC78H81ClN20O13S3
Molecular Weight1638.29 g/mol
Exact Mass1636.51
IUPAC Nameethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)NCC(=O)c1cnccc1C.CCOC(=O)c1nnc(-c2cnccc2C)s1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3nnc(-c4cnccc4C)s3)cc2C)ccn1.Cc1ccncc1-c1nnc(C(=O)O)s1.Cc1ccncc1C(=O)NN
InChIInChI=1S/C22H20N6OS.C13H15N3.C12H14N2O4.C11H11N3O2S.C9H7N3O2S.C7H9N3O.C4H5ClO3/c1-13-4-6-23-12-18(13)21-27-28-22(30-21)20(29)26-11-16-8-14(2)19(25-10-16)17-5-7-24-15(3)9-17;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-3-18-12(17)11(16)14-7-10(15)9-6-13-5-4-8(9)2;1-3-16-11(15)10-14-13-9(17-10)8-6-12-5-4-7(8)2;1-5-2-3-10-4-6(5)7-11-12-8(15-7)9(13)14;1-5-2-3-9-4-6(5)7(11)10-8;1-2-8-4(7)3(5)6/h4-10,12H,11H2,1-3H3,(H,26,29);3-6,8H,7,14H2,1-2H3;4-6H,3,7H2,1-2H3,(H,14,16);4-6H,3H2,1-2H3;2-4H,1H3,(H,13,14);2-4H,8H2,1H3,(H,10,11);2H2,1H3
InChIKeyMYMRXLGTAIHZIN-UHFFFAOYSA-N
XLogP10.38
TPSA483.03 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001638.29
LogP ≤ 510.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid (CID 159708286) is ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid is CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)NCC(=O)c1cnccc1C.CCOC(=O)c1nnc(-c2cnccc2C)s1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3nnc(-c4cnccc4C)s3)cc2C)ccn1.Cc1ccncc1-c1nnc(C(=O)O)s1.Cc1ccncc1C(=O)NN.
What is the InChIKey of ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is MYMRXLGTAIHZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS.C13H15N3.C12H14N2O4.C11H11N3O2S.C9H7N3O2S.C7H9N3O.C4H5ClO3/c1-13-4-6-23-12-18(13)21-27-28-22(30-21)20(29)26-11-16-8-14(2)19(25-10-16)17-5-7-24-15(3)9-17;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-3-18-12(17)11(16)14-7-10(15)9-6-13-5-4-8(9)2;1-3-16-11(15)10-14-13-9(17-10)8-6-12-5-4-7(8)2;1-5-2-3-10-4-6(5)7-11-12-8(15-7)9(13)14;1-5-2-3-9-4-6(5)7(11)10-8;1-2-8-4(7)3(5)6/h4-10,12H,11H2,1-3H3,(H,26,29);3-6,8H,7,14H2,1-2H3;4-6H,3,7H2,1-2H3,(H,14,16);4-6H,3H2,1-2H3;2-4H,1H3,(H,13,14);2-4H,8H2,1H3,(H,10,11);2H2,1H3.
What are the key properties of ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid?
ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 1638.29 g/mol, XLogP of 10.38, 19 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-oxoacetate;ethyl 2-[[2-(4-methyl-3-pyridinyl)-2-oxoethyl]amino]-2-oxoacetate;ethyl 5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;4-methylpyridine-3-carbohydrazide;5-(4-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 159708286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).