[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate

C22H24FN5O3S — CID 145082320

IUPAC[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate
SMILESC/N=C(/N=C\N)SCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C22H24FN5O3S/c1-14(29)26-10-18-11-28(22(30)31-18)17-7-8-19(20(23)9-17)16-5-3-15(4-6-16)12-32-21(25-2)27-13-24/h3-9,13,18H,10-12H2,1-2H3,(H,26,29)(H2,24,25,27)/t18-/m0/s1
InChIKeyNYOSXSDSRGXHFX-SFHVURJKSA-N
MW457.53 g/mol
LogP3.16
Rot. Bonds6

About [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate

[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate (PubChem CID 145082320) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate
PubChem CID145082320
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate
SMILESC/N=C(/N=C\N)SCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C22H24FN5O3S/c1-14(29)26-10-18-11-28(22(30)31-18)17-7-8-19(20(23)9-17)16-5-3-15(4-6-16)12-32-21(25-2)27-13-24/h3-9,13,18H,10-12H2,1-2H3,(H,26,29)(H2,24,25,27)/t18-/m0/s1
InChIKeyNYOSXSDSRGXHFX-SFHVURJKSA-N
XLogP3.16
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate with MolForge

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Related Compounds

N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602
N-[[3-[4-[4-[1-[(Z)-[amino(hydrazinyl)methylidene]amino]ethylsulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
CID 143007005
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274293
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056
N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404068
N-[[(5S)-3-[4-[4-[[5-[(Z)-aminomethylideneamino]-4-methylimidazol-1-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143006876
N-[[3-[3-fluoro-4-[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274225
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate?
The IUPAC name of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate (CID 145082320) is [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate.
What is the SMILES notation for [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate?
The canonical SMILES for [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate is C/N=C(/N=C\N)SCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.
What is the InChIKey of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate?
The InChIKey is NYOSXSDSRGXHFX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-14(29)26-10-18-11-28(22(30)31-18)17-7-8-19(20(23)9-17)16-5-3-15(4-6-16)12-32-21(25-2)27-13-24/h3-9,13,18H,10-12H2,1-2H3,(H,26,29)(H2,24,25,27)/t18-/m0/s1.
What are the key properties of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate?
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate has a molecular weight of 457.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate is sourced from PubChem (CID 145082320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).