S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate

C15H14FN3O3S — CID 45278003

IUPACS-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H14FN3O3S/c1-10(20)23-9-12-8-18(15(21)22-12)11-3-4-14(13(16)7-11)19-6-2-5-17-19/h2-7,12H,8-9H2,1H3/t12-/m1/s1
InChIKeyOUMWZUFEWYIZAI-GFCCVEGCSA-N
MW335.36 g/mol
LogP2.62
Rot. Bonds4

About S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate

S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate (PubChem CID 45278003) has the molecular formula C15H14FN3O3S and a molecular weight of 335.36 g/mol. Its IUPAC name is S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate
PubChem CID45278003
Molecular FormulaC15H14FN3O3S
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC NameS-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H14FN3O3S/c1-10(20)23-9-12-8-18(15(21)22-12)11-3-4-14(13(16)7-11)19-6-2-5-17-19/h2-7,12H,8-9H2,1H3/t12-/m1/s1
InChIKeyOUMWZUFEWYIZAI-GFCCVEGCSA-N
XLogP2.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 23294656
N-[[(5S)-3-[3-fluoro-4-(4-phenylpyrazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90168312
3-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 76556203
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
N-[[(5S)-3-[3-fluoro-4-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 122205194
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161486839
N-[[(5S)-3-[4-[5-(difluoromethyl)pyrazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 141476851
5-(aminomethyl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 22943658
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627

Frequently Asked Questions

What is the IUPAC name of S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate?
The IUPAC name of S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate (CID 45278003) is S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate is CC(=O)SC[C@H]1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1.
What is the InChIKey of S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate?
The InChIKey is OUMWZUFEWYIZAI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14FN3O3S/c1-10(20)23-9-12-8-18(15(21)22-12)11-3-4-14(13(16)7-11)19-6-2-5-17-19/h2-7,12H,8-9H2,1H3/t12-/m1/s1.
What are the key properties of S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate?
S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate has a molecular weight of 335.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl] ethanethioate is sourced from PubChem (CID 45278003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).