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

C16H15F4N3O4S2 — CID 20777111

IUPACN-[[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
SMILESO=C1OC(CNC(=S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C16H15F4N3O4S2/c17-11-5-9(6-12(18)13(11)22-1-3-29(25,26)4-2-22)23-8-10(27-16(23)24)7-21-15(28)14(19)20/h1,3,5-6,10,14H,2,4,7-8H2,(H,21,28)
InChIKeyXWRYATIDECDFNQ-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.18
Rot. Bonds5

About 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

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 (PubChem CID 20777111) has the molecular formula C16H15F4N3O4S2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID20777111
Molecular FormulaC16H15F4N3O4S2
Molecular Weight453.44 g/mol
Exact Mass453.04
IUPAC NameN-[[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
SMILESO=C1OC(CNC(=S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C16H15F4N3O4S2/c17-11-5-9(6-12(18)13(11)22-1-3-29(25,26)4-2-22)23-8-10(27-16(23)24)7-21-15(28)14(19)20/h1,3,5-6,10,14H,2,4,7-8H2,(H,21,28)
InChIKeyXWRYATIDECDFNQ-UHFFFAOYSA-N
XLogP2.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-[[(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
N-[[(5S)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59531451
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
1-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21026239
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
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-[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-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22181752
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC(CNC(=S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is XWRYATIDECDFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O4S2/c17-11-5-9(6-12(18)13(11)22-1-3-29(25,26)4-2-22)23-8-10(27-16(23)24)7-21-15(28)14(19)20/h1,3,5-6,10,14H,2,4,7-8H2,(H,21,28).
What are the key properties of 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?
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 has a molecular weight of 453.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20777111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).