1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate

C24H28FN5O3S2 — CID 88876035

IUPAC1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate
SMILESC=C(S/C=N\N)SCCNCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C24H28FN5O3S2/c1-16(31)28-13-21-14-30(24(32)33-21)20-7-8-22(23(25)11-20)19-5-3-18(4-6-19)12-27-9-10-34-17(2)35-15-29-26/h3-8,11,15,21,27H,2,9-10,12-14,26H2,1H3,(H,28,31)/b29-15-/t21-/m0/s1
InChIKeyLOWOOBBUEIYRDL-ICIGSMAMSA-N
MW517.65 g/mol
LogP3.88
Rot. Bonds12

About 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate

1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate (PubChem CID 88876035) has the molecular formula C24H28FN5O3S2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate.

Molecular Properties

Compound Name1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate
PubChem CID88876035
Molecular FormulaC24H28FN5O3S2
Molecular Weight517.65 g/mol
Exact Mass517.16
IUPAC Name1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate
SMILESC=C(S/C=N\N)SCCNCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C24H28FN5O3S2/c1-16(31)28-13-21-14-30(24(32)33-21)20-7-8-22(23(25)11-20)19-5-3-18(4-6-19)12-27-9-10-34-17(2)35-15-29-26/h3-8,11,15,21,27H,2,9-10,12-14,26H2,1H3,(H,28,31)/b29-15-/t21-/m0/s1
InChIKeyLOWOOBBUEIYRDL-ICIGSMAMSA-N
XLogP3.88
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate with MolForge

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Related Compounds

N-[[3-[3-fluoro-4-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274072
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[(5S)-3-[3-fluoro-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403888
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403901
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(2H-triazol-4-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11385780
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-aminobutanamide
CID 11189943
N-[[(5S)-3-[4-[4-[(chloromethylsulfonylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11691301
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate
CID 145082320
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[(5S)-3-[3-fluoro-4-[4-[[(3-fluoro-4-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403908

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate?
The IUPAC name of 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate (CID 88876035) is 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate.
What is the SMILES notation for 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate?
The canonical SMILES for 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate is C=C(S/C=N\N)SCCNCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.
What is the InChIKey of 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate?
The InChIKey is LOWOOBBUEIYRDL-ICIGSMAMSA-N. The full InChI is InChI=1S/C24H28FN5O3S2/c1-16(31)28-13-21-14-30(24(32)33-21)20-7-8-22(23(25)11-20)19-5-3-18(4-6-19)12-27-9-10-34-17(2)35-15-29-26/h3-8,11,15,21,27H,2,9-10,12-14,26H2,1H3,(H,28,31)/b29-15-/t21-/m0/s1.
What are the key properties of 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate?
1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate has a molecular weight of 517.65 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate is sourced from PubChem (CID 88876035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).