[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide

C19H18FIN2O4S — CID 143007056

IUPAC[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CS(=O)I)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H18FIN2O4S/c1-12(24)22-9-16-10-23(19(25)27-16)15-6-7-17(18(20)8-15)14-4-2-13(3-5-14)11-28(21)26/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-,28?/m0/s1
InChIKeyNQLZNWUWBOOFEB-WCZHWJSASA-N
MW516.33 g/mol
LogP3.55
Rot. Bonds6

About [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide

[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide (PubChem CID 143007056) has the molecular formula C19H18FIN2O4S and a molecular weight of 516.33 g/mol. Its IUPAC name is [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide.

Molecular Properties

Compound Name[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
PubChem CID143007056
Molecular FormulaC19H18FIN2O4S
Molecular Weight516.33 g/mol
Exact Mass516.00
IUPAC Name[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CS(=O)I)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H18FIN2O4S/c1-12(24)22-9-16-10-23(19(25)27-16)15-6-7-17(18(20)8-15)14-4-2-13(3-5-14)11-28(21)26/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-,28?/m0/s1
InChIKeyNQLZNWUWBOOFEB-WCZHWJSASA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-methylamino]acetamide
CID 11407714
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-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate
CID 88863670
N-[[3-[3-fluoro-4-[4-[(5-methyltetrazol-2-yl)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274143
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide?
The IUPAC name of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide (CID 143007056) is [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide.
What is the SMILES notation for [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide?
The canonical SMILES for [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CS(=O)I)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide?
The InChIKey is NQLZNWUWBOOFEB-WCZHWJSASA-N. The full InChI is InChI=1S/C19H18FIN2O4S/c1-12(24)22-9-16-10-23(19(25)27-16)15-6-7-17(18(20)8-15)14-4-2-13(3-5-14)11-28(21)26/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-,28?/m0/s1.
What are the key properties of [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide?
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide has a molecular weight of 516.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]methanesulfinyl iodide is sourced from PubChem (CID 143007056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).