[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate

C21H20FNO5S — CID 8985370

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)ccc1OC
InChIInChI=1S/C21H20FNO5S/c1-3-26-19-10-14(4-9-18(19)25-2)21(24)28-11-16-13-29-20(23-16)12-27-17-7-5-15(22)6-8-17/h4-10,13H,3,11-12H2,1-2H3
InChIKeyVJLXSTBMYFXHTJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.63
Rot. Bonds9

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate (PubChem CID 8985370) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate
PubChem CID8985370
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)ccc1OC
InChIInChI=1S/C21H20FNO5S/c1-3-26-19-10-14(4-9-18(19)25-2)21(24)28-11-16-13-29-20(23-16)12-27-17-7-5-15(22)6-8-17/h4-10,13H,3,11-12H2,1-2H3
InChIKeyVJLXSTBMYFXHTJ-UHFFFAOYSA-N
XLogP4.63
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-((2-Methyl-1,3-thiazol-4-yl)methoxy)benzoic acid
CID 7131859
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 25161981
(2-Methyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 72026232
[4-[2-[3-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 137645603
tert-butyl 4-[4-[(5-acetyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156010716
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 71905289
[2-[Acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2466493
Ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4327356
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820282
Diethyl 5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]benzene-1,3-dicarboxylate
CID 25620941
Methyl 2-fluoro-4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 59593411
Methyl 3-[[2-(fluoromethyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 67914604

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate (CID 8985370) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)ccc1OC.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate?
The InChIKey is VJLXSTBMYFXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-3-26-19-10-14(4-9-18(19)25-2)21(24)28-11-16-13-29-20(23-16)12-27-17-7-5-15(22)6-8-17/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate has a molecular weight of 417.46 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8985370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).