5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate

C44H73ClN4O12S2 — CID 161472156

IUPAC5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate
SMILESCCOC(=O)CCCCCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1nc(C)ns1.CCOC(=O)CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1nsc(Cl)n1
InChIInChI=1S/C22H36N2O6S.C19H34O6.C3H3ClN2S/c1-9-28-16(25)13-11-10-12-14-22(17-23-15(2)24-31-17,18(26)29-20(3,4)5)19(27)30-21(6,7)8;1-8-23-15(20)13-11-9-10-12-14(16(21)24-18(2,3)4)17(22)25-19(5,6)7;1-2-5-3(4)7-6-2/h9-14H2,1-8H3;14H,8-13H2,1-7H3;1H3
InChIKeyWDFTXJLKZIFESF-UHFFFAOYSA-N
MW949.67 g/mol
LogP9.58
Rot. Bonds19

About 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate

5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate (PubChem CID 161472156) has the molecular formula C44H73ClN4O12S2 and a molecular weight of 949.67 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate
PubChem CID161472156
Molecular FormulaC44H73ClN4O12S2
Molecular Weight949.67 g/mol
Exact Mass948.44
IUPAC Name5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate
SMILESCCOC(=O)CCCCCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1nc(C)ns1.CCOC(=O)CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1nsc(Cl)n1
InChIInChI=1S/C22H36N2O6S.C19H34O6.C3H3ClN2S/c1-9-28-16(25)13-11-10-12-14-22(17-23-15(2)24-31-17,18(26)29-20(3,4)5)19(27)30-21(6,7)8;1-8-23-15(20)13-11-9-10-12-14(16(21)24-18(2,3)4)17(22)25-19(5,6)7;1-2-5-3(4)7-6-2/h9-14H2,1-8H3;14H,8-13H2,1-7H3;1H3
InChIKeyWDFTXJLKZIFESF-UHFFFAOYSA-N
XLogP9.58
TPSA209.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.67
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate with MolForge

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Related Compounds

7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
ethyl 8,8-dichlorooctanoate
CID 141168236
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid
CID 87401708
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
ethyl 8,8,8-trichlorooctanoate
CID 141267999
diethyl icosanedioate
CID 5058538
ethyl 14,15,19,20-tetrakis(trimethylsilyl)tetratriacontanoate
CID 101396918
ethyl 6-pentylpentadecanoate
CID 86165388
1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate
CID 101443592

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate?
The IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate (CID 161472156) is 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate.
What is the SMILES notation for 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate?
The canonical SMILES for 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate is CCOC(=O)CCCCCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1nc(C)ns1.CCOC(=O)CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1nsc(Cl)n1.
What is the InChIKey of 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate?
The InChIKey is WDFTXJLKZIFESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6S.C19H34O6.C3H3ClN2S/c1-9-28-16(25)13-11-10-12-14-22(17-23-15(2)24-31-17,18(26)29-20(3,4)5)19(27)30-21(6,7)8;1-8-23-15(20)13-11-9-10-12-14(16(21)24-18(2,3)4)17(22)25-19(5,6)7;1-2-5-3(4)7-6-2/h9-14H2,1-8H3;14H,8-13H2,1-7H3;1H3.
What are the key properties of 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate?
5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate has a molecular weight of 949.67 g/mol, XLogP of 9.58, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate is sourced from PubChem (CID 161472156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).