methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate

C13H12FNO3S — CID 75866644

IUPACmethyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C13H12FNO3S/c1-8(12(16)17-2)19-13-15-7-11(18-13)9-3-5-10(14)6-4-9/h3-8H,1-2H3
InChIKeyPECZAXVOPDJQGE-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate

methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate (PubChem CID 75866644) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate
PubChem CID75866644
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Namemethyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C13H12FNO3S/c1-8(12(16)17-2)19-13-15-7-11(18-13)9-3-5-10(14)6-4-9/h3-8H,1-2H3
InChIKeyPECZAXVOPDJQGE-UHFFFAOYSA-N
XLogP3.13
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(2S)-N-tert-butyl-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanamide
CID 40810328
1-[2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 46692867
N-benzyl-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-methylpropanamide
CID 42932713
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55495534
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 46692849
methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 44921321
ethyl N-[1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]ethyl]carbamate
CID 110660779
N-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
CID 50773798
4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
CID 51318385
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylacetamide
CID 50773647
5-(4-fluorophenyl)-1,3-oxazole-2-carboxylic acid
CID 18695170
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate (CID 75866644) is methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate?
The InChIKey is PECZAXVOPDJQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-8(12(16)17-2)19-13-15-7-11(18-13)9-3-5-10(14)6-4-9/h3-8H,1-2H3.
What are the key properties of methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate?
methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate has a molecular weight of 281.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 75866644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).