methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate

C13H12FNO3S — CID 67914604

IUPACmethyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2csc(CF)n2)c1
InChIInChI=1S/C13H12FNO3S/c1-17-13(16)9-3-2-4-11(5-9)18-7-10-8-19-12(6-14)15-10/h2-5,8H,6-7H2,1H3
InChIKeyYCNSABFIJPSYLE-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.98
Rot. Bonds5

About methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate

methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate (PubChem CID 67914604) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate
PubChem CID67914604
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Namemethyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2csc(CF)n2)c1
InChIInChI=1S/C13H12FNO3S/c1-17-13(16)9-3-2-4-11(5-9)18-7-10-8-19-12(6-14)15-10/h2-5,8H,6-7H2,1H3
InChIKeyYCNSABFIJPSYLE-UHFFFAOYSA-N
XLogP2.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate (CID 67914604) is methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2csc(CF)n2)c1.
What is the InChIKey of methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate?
The InChIKey is YCNSABFIJPSYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-17-13(16)9-3-2-4-11(5-9)18-7-10-8-19-12(6-14)15-10/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate?
methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 67914604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).