ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H15BrF2N4O3S — CID 19520029

IUPACethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)F)c(Br)c2C)n1
InChIInChI=1S/C14H15BrF2N4O3S/c1-3-24-10(23)4-8-6-25-14(18-8)19-9(22)5-21-7(2)11(15)12(20-21)13(16)17/h6,13H,3-5H2,1-2H3,(H,18,19,22)
InChIKeyANDHDGBTMNLXOX-UHFFFAOYSA-N
MW437.27 g/mol
LogP3.09
Rot. Bonds7

About ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19520029) has the molecular formula C14H15BrF2N4O3S and a molecular weight of 437.27 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19520029
Molecular FormulaC14H15BrF2N4O3S
Molecular Weight437.27 g/mol
Exact Mass436.00
IUPAC Nameethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)F)c(Br)c2C)n1
InChIInChI=1S/C14H15BrF2N4O3S/c1-3-24-10(23)4-8-6-25-14(18-8)19-9(22)5-21-7(2)11(15)12(20-21)13(16)17/h6,13H,3-5H2,1-2H3,(H,18,19,22)
InChIKeyANDHDGBTMNLXOX-UHFFFAOYSA-N
XLogP3.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19520029) is ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)F)c(Br)c2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ANDHDGBTMNLXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N4O3S/c1-3-24-10(23)4-8-6-25-14(18-8)19-9(22)5-21-7(2)11(15)12(20-21)13(16)17/h6,13H,3-5H2,1-2H3,(H,18,19,22).
What are the key properties of ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 437.27 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19520029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).