methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate

C12H13NO4S — CID 11992671

IUPACmethyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)N(SC)[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO4S/c1-16-11(14)10-9(8-6-4-3-5-7-8)13(18-2)12(15)17-10/h3-7,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyLCZFKUAKTMAXIJ-VHSXEESVSA-N
MW267.31 g/mol
LogP2.00
Rot. Bonds3

About methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate

methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 11992671) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID11992671
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)N(SC)[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO4S/c1-16-11(14)10-9(8-6-4-3-5-7-8)13(18-2)12(15)17-10/h3-7,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyLCZFKUAKTMAXIJ-VHSXEESVSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 11992671) is methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate is COC(=O)[C@@H]1OC(=O)N(SC)[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is LCZFKUAKTMAXIJ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-16-11(14)10-9(8-6-4-3-5-7-8)13(18-2)12(15)17-10/h3-7,9-10H,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate?
methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 11992671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).