4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile

C16H17FN2O4S — CID 53344678

IUPAC4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CCS(=O)CC1
InChIInChI=1S/C16H17FN2O4S/c17-14-7-11(19-8-12(9-20)23-15(19)21)1-2-13(14)16(10-18)3-5-24(22)6-4-16/h1-2,7,12,20H,3-6,8-9H2/t12-,16?,24?/m1/s1
InChIKeyNJDWSGHJKWLNOH-UBERWHKASA-N
MW352.39 g/mol
LogP1.45
Rot. Bonds3

About 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile

4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile (PubChem CID 53344678) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile
PubChem CID53344678
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CCS(=O)CC1
InChIInChI=1S/C16H17FN2O4S/c17-14-7-11(19-8-12(9-20)23-15(19)21)1-2-13(14)16(10-18)3-5-24(22)6-4-16/h1-2,7,12,20H,3-6,8-9H2/t12-,16?,24?/m1/s1
InChIKeyNJDWSGHJKWLNOH-UBERWHKASA-N
XLogP1.45
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile with MolForge

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Related Compounds

2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
1-[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441457
tert-butyl 1-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carboxylate
CID 11175563
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
3-(3-fluoro-4-prop-2-enylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 91270425
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
N'-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-hydroxymethanimidamide
CID 143963568
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile?
The IUPAC name of 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile (CID 53344678) is 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile?
The canonical SMILES for 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile is N#CC1(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CCS(=O)CC1.
What is the InChIKey of 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile?
The InChIKey is NJDWSGHJKWLNOH-UBERWHKASA-N. The full InChI is InChI=1S/C16H17FN2O4S/c17-14-7-11(19-8-12(9-20)23-15(19)21)1-2-13(14)16(10-18)3-5-24(22)6-4-16/h1-2,7,12,20H,3-6,8-9H2/t12-,16?,24?/m1/s1.
What are the key properties of 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile?
4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile is sourced from PubChem (CID 53344678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).