ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate

C16H12F3NO5S3 — CID 87319654

IUPACethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(OS(=O)(=O)C(F)(F)F)c3sccc3c2)nc1C
InChIInChI=1S/C16H12F3NO5S3/c1-3-24-15(21)12-8(2)20-14(27-12)10-6-9-4-5-26-13(9)11(7-10)25-28(22,23)16(17,18)19/h4-7H,3H2,1-2H3
InChIKeyWVADIRORTWEXJU-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.74
Rot. Bonds5

About ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate (PubChem CID 87319654) has the molecular formula C16H12F3NO5S3 and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate
PubChem CID87319654
Molecular FormulaC16H12F3NO5S3
Molecular Weight451.47 g/mol
Exact Mass450.98
IUPAC Nameethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(OS(=O)(=O)C(F)(F)F)c3sccc3c2)nc1C
InChIInChI=1S/C16H12F3NO5S3/c1-3-24-15(21)12-8(2)20-14(27-12)10-6-9-4-5-26-13(9)11(7-10)25-28(22,23)16(17,18)19/h4-7H,3H2,1-2H3
InChIKeyWVADIRORTWEXJU-UHFFFAOYSA-N
XLogP4.74
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151263613
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
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
ethyl 4-methyl-2-[3-methyl-5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66645098

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate (CID 87319654) is ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc(OS(=O)(=O)C(F)(F)F)c3sccc3c2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is WVADIRORTWEXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5S3/c1-3-24-15(21)12-8(2)20-14(27-12)10-6-9-4-5-26-13(9)11(7-10)25-28(22,23)16(17,18)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87319654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).