3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one

C18H25F2N4O3S+ — CID 142276562

IUPAC3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one
SMILESCC/N=N/N(C)CC1CN(c2cc(F)c(C3CC[S+](O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H25F2N4O3S/c1-3-21-22-23(2)10-14-11-24(18(25)27-14)13-8-15(19)17(16(20)9-13)12-4-6-28(26)7-5-12/h8-9,12,14,26H,3-7,10-11H2,1-2H3/q+1/b22-21+
InChIKeyACBCKWNQDIIVBQ-QURGRASLSA-N
MW415.49 g/mol
LogP3.58
Rot. Bonds6

About 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one

3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one (PubChem CID 142276562) has the molecular formula C18H25F2N4O3S+ and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one
PubChem CID142276562
Molecular FormulaC18H25F2N4O3S+
Molecular Weight415.49 g/mol
Exact Mass415.16
IUPAC Name3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one
SMILESCC/N=N/N(C)CC1CN(c2cc(F)c(C3CC[S+](O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H25F2N4O3S/c1-3-21-22-23(2)10-14-11-24(18(25)27-14)13-8-15(19)17(16(20)9-13)12-4-6-28(26)7-5-12/h8-9,12,14,26H,3-7,10-11H2,1-2H3/q+1/b22-21+
InChIKeyACBCKWNQDIIVBQ-QURGRASLSA-N
XLogP3.58
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1,3-oxazolidin-2-one;ethane
CID 142997061
N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-hydroxy-3-thioniabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 153101011
5-[[ethyl-(ethyldiazenyl)amino]methyl]-3-(3-fluoro-4-imidazol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 142276569
[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid
CID 68806292
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
(5R)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-5-[(5-methyltetrazol-2-yl)methyl]-1,3-oxazolidin-2-one
CID 10342463
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
(5R)-3-[3,5-difluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126483695
(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10968840
ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 143914751
N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20777118
(5S)-3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10267740

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one (CID 142276562) is 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one is CC/N=N/N(C)CC1CN(c2cc(F)c(C3CC[S+](O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one?
The InChIKey is ACBCKWNQDIIVBQ-QURGRASLSA-N. The full InChI is InChI=1S/C18H25F2N4O3S/c1-3-21-22-23(2)10-14-11-24(18(25)27-14)13-8-15(19)17(16(20)9-13)12-4-6-28(26)7-5-12/h8-9,12,14,26H,3-7,10-11H2,1-2H3/q+1/b22-21+.
What are the key properties of 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one?
3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 415.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(1-hydroxythian-1-ium-4-yl)phenyl]-5-[[(ethyldiazenyl)-methylamino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 142276562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).