methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate

C20H16FNO4S — CID 23371312

IUPACmethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(OCc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccccc1
InChIInChI=1S/C20H16FNO4S/c1-25-20(24)18(17(23)13-5-3-2-4-6-13)26-11-16-12-27-19(22-16)14-7-9-15(21)10-8-14/h2-10,12,18H,11H2,1H3
InChIKeyBTLFJQFVWZPUEY-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.89
Rot. Bonds7

About methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate

methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate (PubChem CID 23371312) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate
PubChem CID23371312
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(OCc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccccc1
InChIInChI=1S/C20H16FNO4S/c1-25-20(24)18(17(23)13-5-3-2-4-6-13)26-11-16-12-27-19(22-16)14-7-9-15(21)10-8-14/h2-10,12,18H,11H2,1H3
InChIKeyBTLFJQFVWZPUEY-UHFFFAOYSA-N
XLogP3.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
CID 31276749
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate
CID 119165331
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 18208076
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-2-methylpropanoate
CID 43726131
benzyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 18271955
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 23878313
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate (CID 23371312) is methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate is COC(=O)C(OCc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate?
The InChIKey is BTLFJQFVWZPUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-25-20(24)18(17(23)13-5-3-2-4-6-13)26-11-16-12-27-19(22-16)14-7-9-15(21)10-8-14/h2-10,12,18H,11H2,1H3.
What are the key properties of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate?
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate has a molecular weight of 385.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 23371312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).