methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate

C14H13F2NO3S — CID 75510877

IUPACmethyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1coc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13F2NO3S/c1-8(14(18)19-2)21-7-10-6-20-13(17-10)9-3-4-11(15)12(16)5-9/h3-6,8H,7H2,1-2H3
InChIKeyZCVDJTDEKZNVOT-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate

methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate (PubChem CID 75510877) has the molecular formula C14H13F2NO3S and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate
PubChem CID75510877
Molecular FormulaC14H13F2NO3S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Namemethyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1coc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13F2NO3S/c1-8(14(18)19-2)21-7-10-6-20-13(17-10)9-3-4-11(15)12(16)5-9/h3-6,8H,7H2,1-2H3
InChIKeyZCVDJTDEKZNVOT-UHFFFAOYSA-N
XLogP3.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]propanamide
CID 97243557
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-phenylpropanamide
CID 42951264
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46581074
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 46581063
[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine
CID 166362506
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
CID 75510883
3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]butan-2-ol
CID 103706114
(2R)-N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95277243
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 66138932
methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 122476403
N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 78850949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate (CID 75510877) is methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate is COC(=O)C(C)SCc1coc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate?
The InChIKey is ZCVDJTDEKZNVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/c1-8(14(18)19-2)21-7-10-6-20-13(17-10)9-3-4-11(15)12(16)5-9/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate?
methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 75510877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).