ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate

C25H23F2N3O4S — CID 143555303

IUPACethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate
SMILESCCOC(=O)c1ccc2ccc(Nc3c(F)cc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)ccc1-2
InChIInChI=1S/C25H23F2N3O4S/c1-3-33-24(31)20-8-5-15-4-6-16(7-9-19(15)20)29-23-21(26)10-17(11-22(23)27)30-13-18(34-25(30)32)12-28-14(2)35/h4-11,18,29H,3,12-13H2,1-2H3,(H,28,35)/t18-/m0/s1
InChIKeyZAULYVSCBNBEJP-SFHVURJKSA-N
MW499.54 g/mol
LogP5.25
Rot. Bonds7

About ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate

ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate (PubChem CID 143555303) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate
PubChem CID143555303
Molecular FormulaC25H23F2N3O4S
Molecular Weight499.54 g/mol
Exact Mass499.14
IUPAC Nameethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate
SMILESCCOC(=O)c1ccc2ccc(Nc3c(F)cc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)ccc1-2
InChIInChI=1S/C25H23F2N3O4S/c1-3-33-24(31)20-8-5-15-4-6-16(7-9-19(15)20)29-23-21(26)10-17(11-22(23)27)30-13-18(34-25(30)32)12-28-14(2)35/h4-11,18,29H,3,12-13H2,1-2H3,(H,28,35)/t18-/m0/s1
InChIKeyZAULYVSCBNBEJP-SFHVURJKSA-N
XLogP5.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate
CID 143555247
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
ethyl 2-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,3-oxazole-4-carboxylate
CID 142682734
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
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
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 175394534
N-[5-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]-7-methyl-4-oxocyclohepta-2,5-dien-1-yl]-2-hydroxyacetamide
CID 163834437
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate?
The IUPAC name of ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate (CID 143555303) is ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate is CCOC(=O)c1ccc2ccc(Nc3c(F)cc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)ccc1-2.
What is the InChIKey of ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate?
The InChIKey is ZAULYVSCBNBEJP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c1-3-33-24(31)20-8-5-15-4-6-16(7-9-19(15)20)29-23-21(26)10-17(11-22(23)27)30-13-18(34-25(30)32)12-28-14(2)35/h4-11,18,29H,3,12-13H2,1-2H3,(H,28,35)/t18-/m0/s1.
What are the key properties of ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate?
ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate has a molecular weight of 499.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate is sourced from PubChem (CID 143555303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).