[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

C20H16FNO5S — CID 16611909

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C20H16FNO5S/c1-25-19-7-4-14(21)8-17(19)18(23)10-27-20(24)13-2-5-16(6-3-13)26-9-15-11-28-12-22-15/h2-8,11-12H,9-10H2,1H3
InChIKeyXLHXHWYMPBGLFW-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.91
Rot. Bonds8

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 16611909) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID16611909
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C20H16FNO5S/c1-25-19-7-4-14(21)8-17(19)18(23)10-27-20(24)13-2-5-16(6-3-13)26-9-15-11-28-12-22-15/h2-8,11-12H,9-10H2,1H3
InChIKeyXLHXHWYMPBGLFW-UHFFFAOYSA-N
XLogP3.91
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (CID 16611909) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is COc1ccc(F)cc1C(=O)COC(=O)c1ccc(OCc2cscn2)cc1.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is XLHXHWYMPBGLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-25-19-7-4-14(21)8-17(19)18(23)10-27-20(24)13-2-5-16(6-3-13)26-9-15-11-28-12-22-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 401.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 16611909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).