pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate

C17H13FN2O3S — CID 38516701

IUPACpyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1ccccn1)c1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C17H13FN2O3S/c18-12-4-6-14(7-5-12)22-10-16-20-15(11-24-16)17(21)23-9-13-3-1-2-8-19-13/h1-8,11H,9-10H2
InChIKeyXHLATLLNSHOJDA-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.61
Rot. Bonds6

About pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate

pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 38516701) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID38516701
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Namepyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1ccccn1)c1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C17H13FN2O3S/c18-12-4-6-14(7-5-12)22-10-16-20-15(11-24-16)17(21)23-9-13-3-1-2-8-19-13/h1-8,11H,9-10H2
InChIKeyXHLATLLNSHOJDA-UHFFFAOYSA-N
XLogP3.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 38516701) is pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate is O=C(OCc1ccccn1)c1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XHLATLLNSHOJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-12-4-6-14(7-5-12)22-10-16-20-15(11-24-16)17(21)23-9-13-3-1-2-8-19-13/h1-8,11H,9-10H2.
What are the key properties of pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 38516701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).