O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C20H18FN3O4S — CID 16655235

IUPACO-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H18FN3O4S/c1-27-19(29)23-11-15-12-24(20(26)28-15)14-6-7-16(17(21)10-14)18(25)8-5-13-4-2-3-9-22-13/h2-10,15H,11-12H2,1H3,(H,23,29)/b8-5+/t15-/m0/s1
InChIKeyZLBPJGDFGWPGRU-PXTSUWAFSA-N
MW415.45 g/mol
LogP2.96
Rot. Bonds6

About O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 16655235) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID16655235
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameO-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H18FN3O4S/c1-27-19(29)23-11-15-12-24(20(26)28-15)14-6-7-16(17(21)10-14)18(25)8-5-13-4-2-3-9-22-13/h2-10,15H,11-12H2,1H3,(H,23,29)/b8-5+/t15-/m0/s1
InChIKeyZLBPJGDFGWPGRU-PXTSUWAFSA-N
XLogP2.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[(E)-3-(1H-imidazol-2-yl)prop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 16655298
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
N-[[(5S)-3-[3-fluoro-4-[4-(2-pyridin-2-ylethenyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57235679
2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium
CID 143963421
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 10048277
4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide
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O-methyl N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026269
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 16655235) is O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is ZLBPJGDFGWPGRU-PXTSUWAFSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-27-19(29)23-11-15-12-24(20(26)28-15)14-6-7-16(17(21)10-14)18(25)8-5-13-4-2-3-9-22-13/h2-10,15H,11-12H2,1H3,(H,23,29)/b8-5+/t15-/m0/s1.
What are the key properties of O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 415.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 16655235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).