[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate

C17H19FN2O3S — CID 31276749

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OCc1csc(-c2ccc(F)cc2)n1)C(C)C
InChIInChI=1S/C17H19FN2O3S/c1-10(2)15(19-11(3)21)17(22)23-8-14-9-24-16(20-14)12-4-6-13(18)7-5-12/h4-7,9-10,15H,8H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyUUFRGXJCUMZSOJ-HNNXBMFYSA-N
MW350.42 g/mol
LogP3.15
Rot. Bonds6

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate (PubChem CID 31276749) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
PubChem CID31276749
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OCc1csc(-c2ccc(F)cc2)n1)C(C)C
InChIInChI=1S/C17H19FN2O3S/c1-10(2)15(19-11(3)21)17(22)23-8-14-9-24-16(20-14)12-4-6-13(18)7-5-12/h4-7,9-10,15H,8H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyUUFRGXJCUMZSOJ-HNNXBMFYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818773
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984266
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51919308
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519685
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methoxy]-3-oxo-3-phenylpropanoate
CID 23371312

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate (CID 31276749) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate is CC(=O)N[C@H](C(=O)OCc1csc(-c2ccc(F)cc2)n1)C(C)C.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is UUFRGXJCUMZSOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-10(2)15(19-11(3)21)17(22)23-8-14-9-24-16(20-14)12-4-6-13(18)7-5-12/h4-7,9-10,15H,8H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 350.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 31276749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).