ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate

C14H18BrN3O2S — CID 86721242

IUPACethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2Br)n1
InChIInChI=1S/C14H18BrN3O2S/c1-5-20-11(19)6-9-8-21-13(17-9)10-7-16-18(12(10)15)14(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyXLARWBHFVHTVKB-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.63
Rot. Bonds4

About ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 86721242) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
PubChem CID86721242
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Nameethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2Br)n1
InChIInChI=1S/C14H18BrN3O2S/c1-5-20-11(19)6-9-8-21-13(17-9)10-7-16-18(12(10)15)14(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyXLARWBHFVHTVKB-UHFFFAOYSA-N
XLogP3.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
CID 86721181
ethyl 2-[2-(4-methylthiophen-3-yl)-1,3-thiazol-4-yl]acetate
CID 80574122
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
ethyl 2-[2-(2-aminopropan-2-yl)-1,3-thiazol-4-yl]acetate
CID 107380027
ethyl 2-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 80573515
ethyl 2-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573399
ethyl 2-[2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
CID 112670102
ethyl 2-[2-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate
CID 90184612
ethyl 2-[2-(5-ethylthiophen-2-yl)-1,3-thiazol-4-yl]acetate
CID 80573381
ethyl 2-[2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]acetate
CID 81312374
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 134588772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate (CID 86721242) is ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2Br)n1.
What is the InChIKey of ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is XLARWBHFVHTVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-5-20-11(19)6-9-8-21-13(17-9)10-7-16-18(12(10)15)14(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 372.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86721242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).