ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate

C18H16N2O3S — CID 18508186

IUPACethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccccc2OCc2ccncc2)n1
InChIInChI=1S/C18H16N2O3S/c1-2-22-18(21)15-12-24-17(20-15)14-5-3-4-6-16(14)23-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3
InChIKeyAMMCNUMADVEYTF-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 18508186) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID18508186
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Nameethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccccc2OCc2ccncc2)n1
InChIInChI=1S/C18H16N2O3S/c1-2-22-18(21)15-12-24-17(20-15)14-5-3-4-6-16(14)23-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3
InChIKeyAMMCNUMADVEYTF-UHFFFAOYSA-N
XLogP3.96
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate (CID 18508186) is ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccccc2OCc2ccncc2)n1.
What is the InChIKey of ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AMMCNUMADVEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-22-18(21)15-12-24-17(20-15)14-5-3-4-6-16(14)23-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 18508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).