methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane

C15H21NO5S — CID 159731905

IUPACmethyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
SMILESCOC(=O)CC1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1C.S
InChIInChI=1S/C15H19NO5.H2S/c1-10-13(8-14(17)20-3)21-15(18)16(10)9-11-4-6-12(19-2)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1
InChIKeyNBILFRZTRLRNCJ-WPYJPOKUSA-N
MW327.40 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane

methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane (PubChem CID 159731905) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane.

Molecular Properties

Compound Namemethyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
PubChem CID159731905
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
SMILESCOC(=O)CC1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1C.S
InChIInChI=1S/C15H19NO5.H2S/c1-10-13(8-14(17)20-3)21-15(18)16(10)9-11-4-6-12(19-2)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1
InChIKeyNBILFRZTRLRNCJ-WPYJPOKUSA-N
XLogP2.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
The IUPAC name of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane (CID 159731905) is methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane.
What is the SMILES notation for methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
The canonical SMILES for methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane is COC(=O)CC1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1C.S.
What is the InChIKey of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
The InChIKey is NBILFRZTRLRNCJ-WPYJPOKUSA-N. The full InChI is InChI=1S/C15H19NO5.H2S/c1-10-13(8-14(17)20-3)21-15(18)16(10)9-11-4-6-12(19-2)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1.
What are the key properties of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane has a molecular weight of 327.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane is sourced from PubChem (CID 159731905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).