ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate

C18H21NO2SSi — CID 23563115

IUPACethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C#C[Si](C)(C)C)cc2)nc1C
InChIInChI=1S/C18H21NO2SSi/c1-6-21-18(20)16-13(2)19-17(22-16)15-9-7-14(8-10-15)11-12-23(3,4)5/h7-10H,6H2,1-5H3
InChIKeyRBGAJLLGIYEQDO-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.52
Rot. Bonds3

About ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 23563115) has the molecular formula C18H21NO2SSi and a molecular weight of 343.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID23563115
Molecular FormulaC18H21NO2SSi
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Nameethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C#C[Si](C)(C)C)cc2)nc1C
InChIInChI=1S/C18H21NO2SSi/c1-6-21-18(20)16-13(2)19-17(22-16)15-9-7-14(8-10-15)11-12-23(3,4)5/h7-10H,6H2,1-5H3
InChIKeyRBGAJLLGIYEQDO-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
ethyl 4-methyl-2-[3-methyl-5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66645098
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate (CID 23563115) is ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(C#C[Si](C)(C)C)cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is RBGAJLLGIYEQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2SSi/c1-6-21-18(20)16-13(2)19-17(22-16)15-9-7-14(8-10-15)11-12-23(3,4)5/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 343.52 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23563115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).