O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C17H20F2N4O4S — CID 10364457

IUPACO-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCCCOC(=S)NC[C@@H]1CN(c2cc(F)c(N3CNC(=O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20F2N4O4S/c1-2-3-26-16(28)20-6-11-7-23(17(25)27-11)10-4-12(18)15(13(19)5-10)22-8-14(24)21-9-22/h4-5,11H,2-3,6-9H2,1H3,(H,20,28)(H,21,24)/t11-/m1/s1
InChIKeyFFPMXTYYJRLDGW-LLVKDONJSA-N
MW414.43 g/mol
LogP1.48
Rot. Bonds6

About O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 10364457) has the molecular formula C17H20F2N4O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID10364457
Molecular FormulaC17H20F2N4O4S
Molecular Weight414.43 g/mol
Exact Mass414.12
IUPAC NameO-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCCCOC(=S)NC[C@@H]1CN(c2cc(F)c(N3CNC(=O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20F2N4O4S/c1-2-3-26-16(28)20-6-11-7-23(17(25)27-11)10-4-12(18)15(13(19)5-10)22-8-14(24)21-9-22/h4-5,11H,2-3,6-9H2,1H3,(H,20,28)(H,21,24)/t11-/m1/s1
InChIKeyFFPMXTYYJRLDGW-LLVKDONJSA-N
XLogP1.48
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl N-[[3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate;O-ethyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 161051559
N-[[(5S)-3-[3-fluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58781031
(5S)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-5-[(methylideneamino)methyl]-1,3-oxazolidin-2-one
CID 146889292
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
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
O-methyl N-[[3-[4-[4-(chloromethylsulfonyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 57479688
methane;O-methyl N-[[(5S)-3-[3,5-difluoro-4-(1-propanoyl-1,2,5-triazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159929511
methane;O-methyl N-[[(5S)-3-[4-[1-(2-aminoacetyl)-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 158038050
O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 10894543
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N-[[3-[4-(4-ethylsulfonylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140975
[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 87806508

Frequently Asked Questions

What is the IUPAC name of O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 10364457) is O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is CCCOC(=S)NC[C@@H]1CN(c2cc(F)c(N3CNC(=O)C3)c(F)c2)C(=O)O1.
What is the InChIKey of O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is FFPMXTYYJRLDGW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F2N4O4S/c1-2-3-26-16(28)20-6-11-7-23(17(25)27-11)10-4-12(18)15(13(19)5-10)22-8-14(24)21-9-22/h4-5,11H,2-3,6-9H2,1H3,(H,20,28)(H,21,24)/t11-/m1/s1.
What are the key properties of O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 414.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 10364457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).