2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid

C17H24FN4O4S+ — CID 59108844

IUPAC2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid
SMILESCS(CC(=O)O)=[N+]1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1
InChIInChI=1S/C17H23FN4O4S/c1-27(11-16(23)24)21-6-4-20(5-7-21)15-3-2-12(8-14(15)18)22-10-13(9-19)26-17(22)25/h2-3,8,13H,4-7,9-11,19H2,1H3/p+1/t13-,27?/m0/s1
InChIKeyHNVZUISMDLMIDE-NGXIVSIZSA-O
MW399.47 g/mol
LogP0.46
Rot. Bonds5

About 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid

2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid (PubChem CID 59108844) has the molecular formula C17H24FN4O4S+ and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid
PubChem CID59108844
Molecular FormulaC17H24FN4O4S+
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid
SMILESCS(CC(=O)O)=[N+]1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1
InChIInChI=1S/C17H23FN4O4S/c1-27(11-16(23)24)21-6-4-20(5-7-21)15-3-2-12(8-14(15)18)22-10-13(9-19)26-17(22)25/h2-3,8,13H,4-7,9-11,19H2,1H3/p+1/t13-,27?/m0/s1
InChIKeyHNVZUISMDLMIDE-NGXIVSIZSA-O
XLogP0.46
TPSA99.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 59975096
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
CID 11002118
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 159506211
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 158962850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid (CID 59108844) is 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid is CS(CC(=O)O)=[N+]1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1.
What is the InChIKey of 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid?
The InChIKey is HNVZUISMDLMIDE-NGXIVSIZSA-O. The full InChI is InChI=1S/C17H23FN4O4S/c1-27(11-16(23)24)21-6-4-20(5-7-21)15-3-2-12(8-14(15)18)22-10-13(9-19)26-17(22)25/h2-3,8,13H,4-7,9-11,19H2,1H3/p+1/t13-,27?/m0/s1.
What are the key properties of 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid?
2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid is sourced from PubChem (CID 59108844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).