(4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one

C23H27NO5S — CID 11826121

IUPAC(4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@]1(C)/C=C/COCc1ccccc1
InChIInChI=1S/C23H27NO5S/c1-4-21-23(3,15-8-16-28-17-19-9-6-5-7-10-19)24(22(25)29-21)30(26,27)20-13-11-18(2)12-14-20/h5-15,21H,4,16-17H2,1-3H3/b15-8+/t21-,23-/m0/s1
InChIKeyXHNHJYVHXMCYQZ-TYCJSQLGSA-N
MW429.54 g/mol
LogP4.45
Rot. Bonds8

About (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one

(4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one (PubChem CID 11826121) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one
PubChem CID11826121
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name(4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@]1(C)/C=C/COCc1ccccc1
InChIInChI=1S/C23H27NO5S/c1-4-21-23(3,15-8-16-28-17-19-9-6-5-7-10-19)24(22(25)29-21)30(26,27)20-13-11-18(2)12-14-20/h5-15,21H,4,16-17H2,1-3H3/b15-8+/t21-,23-/m0/s1
InChIKeyXHNHJYVHXMCYQZ-TYCJSQLGSA-N
XLogP4.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one (CID 11826121) is (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one is CC[C@@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@]1(C)/C=C/COCc1ccccc1.
What is the InChIKey of (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
The InChIKey is XHNHJYVHXMCYQZ-TYCJSQLGSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-4-21-23(3,15-8-16-28-17-19-9-6-5-7-10-19)24(22(25)29-21)30(26,27)20-13-11-18(2)12-14-20/h5-15,21H,4,16-17H2,1-3H3/b15-8+/t21-,23-/m0/s1.
What are the key properties of (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
(4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one has a molecular weight of 429.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-4-methyl-3-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11826121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).