ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C37H41N5O5S2Si — CID 159583963

IUPACethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)C1=CCN=C1c1nc(-c2ccccc2)cs1.CCOC(=O)c1cn(COCC[Si](C)(C)C)nc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H27N3O3SSi.C16H14N2O2S/c1-5-27-21(25)17-13-24(15-26-11-12-29(2,3)4)23-19(17)20-22-18(14-28-20)16-9-7-6-8-10-16;1-2-20-16(19)12-8-9-17-14(12)15-18-13(10-21-15)11-6-4-3-5-7-11/h6-10,13-14H,5,11-12,15H2,1-4H3;3-8,10H,2,9H2,1H3
InChIKeyMJJKHPHCHRIMRF-UHFFFAOYSA-N
MW727.99 g/mol
LogP8.26
Rot. Bonds13

About ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 159583963) has the molecular formula C37H41N5O5S2Si and a molecular weight of 727.99 g/mol. Its IUPAC name is ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID159583963
Molecular FormulaC37H41N5O5S2Si
Molecular Weight727.99 g/mol
Exact Mass727.23
IUPAC Nameethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)C1=CCN=C1c1nc(-c2ccccc2)cs1.CCOC(=O)c1cn(COCC[Si](C)(C)C)nc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H27N3O3SSi.C16H14N2O2S/c1-5-27-21(25)17-13-24(15-26-11-12-29(2,3)4)23-19(17)20-22-18(14-28-20)16-9-7-6-8-10-16;1-2-20-16(19)12-8-9-17-14(12)15-18-13(10-21-15)11-6-4-3-5-7-11/h6-10,13-14H,5,11-12,15H2,1-4H3;3-8,10H,2,9H2,1H3
InChIKeyMJJKHPHCHRIMRF-UHFFFAOYSA-N
XLogP8.26
TPSA117.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.99
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide
CID 144612117
ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 70496280
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 135063583
4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
CID 158402235
(5-methyl-1,2-oxazol-3-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
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CID 69209130
ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 15050584
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
ethyl 5-formyl-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 159583963) is ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is CCOC(=O)C1=CCN=C1c1nc(-c2ccccc2)cs1.CCOC(=O)c1cn(COCC[Si](C)(C)C)nc1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is MJJKHPHCHRIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3SSi.C16H14N2O2S/c1-5-27-21(25)17-13-24(15-26-11-12-29(2,3)4)23-19(17)20-22-18(14-28-20)16-9-7-6-8-10-16;1-2-20-16(19)12-8-9-17-14(12)15-18-13(10-21-15)11-6-4-3-5-7-11/h6-10,13-14H,5,11-12,15H2,1-4H3;3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 727.99 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 159583963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).