N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

C16H21F2N3O4S2 — CID 10320008

IUPACN-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESO=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(N2CCS(O)(O)CC2)cc1
InChIInChI=1S/C16H21F2N3O4S2/c17-14(18)15(26)19-9-13-10-21(16(22)25-13)12-3-1-11(2-4-12)20-5-7-27(23,24)8-6-20/h1-4,13-14,23-24H,5-10H2,(H,19,26)/t13-/m0/s1
InChIKeyKZMSUWQBHRKUOM-ZDUSSCGKSA-N
MW421.49 g/mol
LogP2.76
Rot. Bonds5

About N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (PubChem CID 10320008) has the molecular formula C16H21F2N3O4S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
PubChem CID10320008
Molecular FormulaC16H21F2N3O4S2
Molecular Weight421.49 g/mol
Exact Mass421.09
IUPAC NameN-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESO=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(N2CCS(O)(O)CC2)cc1
InChIInChI=1S/C16H21F2N3O4S2/c17-14(18)15(26)19-9-13-10-21(16(22)25-13)12-3-1-11(2-4-12)20-5-7-27(23,24)8-6-20/h1-4,13-14,23-24H,5-10H2,(H,19,26)/t13-/m0/s1
InChIKeyKZMSUWQBHRKUOM-ZDUSSCGKSA-N
XLogP2.76
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
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

N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 87797372
2,2-difluoro-N-[[(5S)-3-[4-(1-imino-1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87973402
2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143555420
N-[[3-[4-(1,1-dioxo-2,3-dihydro-1,4-thiazin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 20777111
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22141036
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
N-[[(5S)-3-[3,5-difluoro-4-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 87961951
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11224549
N-[[(5S)-3-[4-[(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143555285
(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 160722195
N-[[3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619342

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The IUPAC name of N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (CID 10320008) is N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The canonical SMILES for N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(N2CCS(O)(O)CC2)cc1.
What is the InChIKey of N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The InChIKey is KZMSUWQBHRKUOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21F2N3O4S2/c17-14(18)15(26)19-9-13-10-21(16(22)25-13)12-3-1-11(2-4-12)20-5-7-27(23,24)8-6-20/h1-4,13-14,23-24H,5-10H2,(H,19,26)/t13-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide has a molecular weight of 421.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is sourced from PubChem (CID 10320008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).