N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H21FN2O6S — CID 69356147

IUPACN-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3(O)C=CS(O)(O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21FN2O6S/c1-11(21)19-9-13-10-20(16(22)26-13)12-2-3-14(15(18)8-12)17(23)4-6-27(24,25)7-5-17/h2-4,6,8,13,23-25H,5,7,9-10H2,1H3,(H,19,21)/t13-,17?/m0/s1
InChIKeyORKMLUWOUUDGHI-CWQZNGJJSA-N
MW400.43 g/mol
LogP2.14
Rot. Bonds4

About N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 69356147) has the molecular formula C17H21FN2O6S and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID69356147
Molecular FormulaC17H21FN2O6S
Molecular Weight400.43 g/mol
Exact Mass400.11
IUPAC NameN-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3(O)C=CS(O)(O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21FN2O6S/c1-11(21)19-9-13-10-20(16(22)26-13)12-2-3-14(15(18)8-12)17(23)4-6-27(24,25)7-5-17/h2-4,6,8,13,23-25H,5,7,9-10H2,1H3,(H,19,21)/t13-,17?/m0/s1
InChIKeyORKMLUWOUUDGHI-CWQZNGJJSA-N
XLogP2.14
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(4-fluoro-1,1-dihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69356794
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10286662
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67692426
N-[[(5S)-3-[3-fluoro-4-(2-methyl-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70883888
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[(5R)-3-[4-[4-[(5S)-5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10345940
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 69356147) is N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(C3(O)C=CS(O)(O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is ORKMLUWOUUDGHI-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H21FN2O6S/c1-11(21)19-9-13-10-20(16(22)26-13)12-2-3-14(15(18)8-12)17(23)4-6-27(24,25)7-5-17/h2-4,6,8,13,23-25H,5,7,9-10H2,1H3,(H,19,21)/t13-,17?/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-(1,1,4-trihydroxy-2,3-dihydrothiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 69356147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).