but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate

C21H30BrNO5S — CID 144840901

IUPACbut-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate
SMILESC#CCCO.CC.CCOC(=O)C(CC1CN(c2ccc(Br)cc2)C(=O)O1)SC
InChIInChI=1S/C15H18BrNO4S.C4H6O.C2H6/c1-3-20-14(18)13(22-2)8-12-9-17(15(19)21-12)11-6-4-10(16)5-7-11;1-2-3-4-5;1-2/h4-7,12-13H,3,8-9H2,1-2H3;1,5H,3-4H2;1-2H3
InChIKeyBUBXDMBSQMMZNF-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.49
Rot. Bonds7

About but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate

but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate (PubChem CID 144840901) has the molecular formula C21H30BrNO5S and a molecular weight of 488.44 g/mol. Its IUPAC name is but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate.

Molecular Properties

Compound Namebut-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate
PubChem CID144840901
Molecular FormulaC21H30BrNO5S
Molecular Weight488.44 g/mol
Exact Mass487.10
IUPAC Namebut-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate
SMILESC#CCCO.CC.CCOC(=O)C(CC1CN(c2ccc(Br)cc2)C(=O)O1)SC
InChIInChI=1S/C15H18BrNO4S.C4H6O.C2H6/c1-3-20-14(18)13(22-2)8-12-9-17(15(19)21-12)11-6-4-10(16)5-7-11;1-2-3-4-5;1-2/h4-7,12-13H,3,8-9H2,1-2H3;1,5H,3-4H2;1-2H3
InChIKeyBUBXDMBSQMMZNF-UHFFFAOYSA-N
XLogP4.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylpropanoate
CID 123210106
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869
5-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 117063689
(5R)-5-(aminomethyl)-3-(4-ethynylphenyl)-1,3-oxazolidin-2-one
CID 129499040
(5S)-5-(bromomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 95564147
N-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(2-hydroxyethyl)propanamide
CID 163491524
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
ethyl (2R)-3-[(5S)-3-[4-(3-hydroxypropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840840
ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate
CID 19439162
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
(5R)-3-(4-acetylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 15591327

Frequently Asked Questions

What is the IUPAC name of but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate?
The IUPAC name of but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate (CID 144840901) is but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate.
What is the SMILES notation for but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate?
The canonical SMILES for but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate is C#CCCO.CC.CCOC(=O)C(CC1CN(c2ccc(Br)cc2)C(=O)O1)SC.
What is the InChIKey of but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate?
The InChIKey is BUBXDMBSQMMZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S.C4H6O.C2H6/c1-3-20-14(18)13(22-2)8-12-9-17(15(19)21-12)11-6-4-10(16)5-7-11;1-2-3-4-5;1-2/h4-7,12-13H,3,8-9H2,1-2H3;1,5H,3-4H2;1-2H3.
What are the key properties of but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate?
but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate has a molecular weight of 488.44 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-1-ol;ethane;ethyl 3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfanylpropanoate is sourced from PubChem (CID 144840901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).