diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate

C24H28N2O6S — CID 143555247

IUPACdiethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(N3C[C@H](CNC(C)=S)OC3=O)ccc-2c(C(=O)OCC)c1CC
InChIInChI=1S/C24H28N2O6S/c1-5-17-20(22(27)30-6-2)18-10-8-15(9-11-19(18)21(17)23(28)31-7-3)26-13-16(32-24(26)29)12-25-14(4)33/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,33)/t16-/m0/s1
InChIKeyFYVVETMYPQJHNZ-INIZCTEOSA-N
MW472.56 g/mol
LogP3.97
Rot. Bonds8

About diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate

diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate (PubChem CID 143555247) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate
PubChem CID143555247
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namediethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(N3C[C@H](CNC(C)=S)OC3=O)ccc-2c(C(=O)OCC)c1CC
InChIInChI=1S/C24H28N2O6S/c1-5-17-20(22(27)30-6-2)18-10-8-15(9-11-19(18)21(17)23(28)31-7-3)26-13-16(32-24(26)29)12-25-14(4)33/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,33)/t16-/m0/s1
InChIKeyFYVVETMYPQJHNZ-INIZCTEOSA-N
XLogP3.97
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
ethyl 6-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluoroanilino]azulene-1-carboxylate
CID 143555303
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920543
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
N-[[(5S)-3-[4-(3-methyl-4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58619710
N-[[(5S)-2-oxo-3-[4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 59960341
ethyl 2-oxo-2-[[(5R)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methylamino]acetate
CID 40923689
ethyl 2-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoacetate
CID 16921319
N-[[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740720
N-[[3-(4-ethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanamide
CID 110328161
N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10268088
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate (CID 143555247) is diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(N3C[C@H](CNC(C)=S)OC3=O)ccc-2c(C(=O)OCC)c1CC.
What is the InChIKey of diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate?
The InChIKey is FYVVETMYPQJHNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-5-17-20(22(27)30-6-2)18-10-8-15(9-11-19(18)21(17)23(28)31-7-3)26-13-16(32-24(26)29)12-25-14(4)33/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,33)/t16-/m0/s1.
What are the key properties of diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate?
diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-ethylazulene-1,3-dicarboxylate is sourced from PubChem (CID 143555247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).