[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C20H18FNO4S2 — CID 55424099

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2csc(COc3ccc(F)cc3)n2)s1
InChIInChI=1S/C20H18FNO4S2/c1-13-2-8-18(28-13)17(23)7-9-20(24)26-10-15-12-27-19(22-15)11-25-16-5-3-14(21)4-6-16/h2-6,8,12H,7,9-11H2,1H3
InChIKeyLOWMOHONZNPDAR-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.94
Rot. Bonds9

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55424099) has the molecular formula C20H18FNO4S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55424099
Molecular FormulaC20H18FNO4S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2csc(COc3ccc(F)cc3)n2)s1
InChIInChI=1S/C20H18FNO4S2/c1-13-2-8-18(28-13)17(23)7-9-20(24)26-10-15-12-27-19(22-15)11-25-16-5-3-14(21)4-6-16/h2-6,8,12H,7,9-11H2,1H3
InChIKeyLOWMOHONZNPDAR-UHFFFAOYSA-N
XLogP4.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8941213
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
(2-propyl-1,3-thiazol-4-yl)methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 55570294
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 55418752
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 46696939
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420458
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16605270
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8937694
4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 52554108
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062754
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55424099) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2csc(COc3ccc(F)cc3)n2)s1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is LOWMOHONZNPDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S2/c1-13-2-8-18(28-13)17(23)7-9-20(24)26-10-15-12-27-19(22-15)11-25-16-5-3-14(21)4-6-16/h2-6,8,12H,7,9-11H2,1H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 419.50 g/mol, XLogP of 4.94, 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 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55424099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).