methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate

C17H21N3O2SSi — CID 174355655

IUPACmethyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate
SMILESCOC(=O)CNc1cc(-c2nc(C#C[Si](C)(C)C)ns2)ccc1C
InChIInChI=1S/C17H21N3O2SSi/c1-12-6-7-13(10-14(12)18-11-16(21)22-2)17-19-15(20-23-17)8-9-24(3,4)5/h6-7,10,18H,11H2,1-5H3
InChIKeyABJMEZRHUZYYRT-UHFFFAOYSA-N
MW359.53 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate

methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate (PubChem CID 174355655) has the molecular formula C17H21N3O2SSi and a molecular weight of 359.53 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate
PubChem CID174355655
Molecular FormulaC17H21N3O2SSi
Molecular Weight359.53 g/mol
Exact Mass359.11
IUPAC Namemethyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate
SMILESCOC(=O)CNc1cc(-c2nc(C#C[Si](C)(C)C)ns2)ccc1C
InChIInChI=1S/C17H21N3O2SSi/c1-12-6-7-13(10-14(12)18-11-16(21)22-2)17-19-15(20-23-17)8-9-24(3,4)5/h6-7,10,18H,11H2,1-5H3
InChIKeyABJMEZRHUZYYRT-UHFFFAOYSA-N
XLogP3.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate?
The IUPAC name of methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate (CID 174355655) is methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate.
What is the SMILES notation for methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate?
The canonical SMILES for methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate is COC(=O)CNc1cc(-c2nc(C#C[Si](C)(C)C)ns2)ccc1C.
What is the InChIKey of methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate?
The InChIKey is ABJMEZRHUZYYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2SSi/c1-12-6-7-13(10-14(12)18-11-16(21)22-2)17-19-15(20-23-17)8-9-24(3,4)5/h6-7,10,18H,11H2,1-5H3.
What are the key properties of methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate?
methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate has a molecular weight of 359.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-[3-(2-trimethylsilylethynyl)-1,2,4-thiadiazol-5-yl]anilino]acetate is sourced from PubChem (CID 174355655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).