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

C14H14F2N2O4S — CID 143555420

IUPAC2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCOc1ccc(N2C[C@H](CNC(=S)C(F)F)OC2=O)ccc1=O
InChIInChI=1S/C14H14F2N2O4S/c1-21-11-5-3-8(2-4-10(11)19)18-7-9(22-14(18)20)6-17-13(23)12(15)16/h2-5,9,12H,6-7H2,1H3,(H,17,23)/t9-/m0/s1
InChIKeyUQJBMGMCKSFPBB-VIFPVBQESA-N
MW344.34 g/mol
LogP1.56
Rot. Bonds5

About 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

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 (PubChem CID 143555420) has the molecular formula C14H14F2N2O4S and a molecular weight of 344.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID143555420
Molecular FormulaC14H14F2N2O4S
Molecular Weight344.34 g/mol
Exact Mass344.06
IUPAC Name2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCOc1ccc(N2C[C@H](CNC(=S)C(F)F)OC2=O)ccc1=O
InChIInChI=1S/C14H14F2N2O4S/c1-21-11-5-3-8(2-4-10(11)19)18-7-9(22-14(18)20)6-17-13(23)12(15)16/h2-5,9,12H,6-7H2,1H3,(H,17,23)/t9-/m0/s1
InChIKeyUQJBMGMCKSFPBB-VIFPVBQESA-N
XLogP1.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
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
N-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanamide
CID 16921301
tert-butyl 3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771010
N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143554870
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
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 40839250
tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 20771030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2C[C@H](CNC(=S)C(F)F)OC2=O)ccc1=O.
What is the InChIKey of 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?
The InChIKey is UQJBMGMCKSFPBB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F2N2O4S/c1-21-11-5-3-8(2-4-10(11)19)18-7-9(22-14(18)20)6-17-13(23)12(15)16/h2-5,9,12H,6-7H2,1H3,(H,17,23)/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 344.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143555420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).