(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one

C17H21NO4S — CID 11209867

IUPAC(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one
SMILESC=CCO[C@@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C17H21NO4S/c1-3-9-21-15(12(2)19)16(20)18-14(11-22-17(18)23)10-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3/t12-,14+,15-/m1/s1
InChIKeyWZBSXQXLCREMPS-VHDGCEQUSA-N
MW335.43 g/mol
LogP1.69
Rot. Bonds7

About (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one

(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one (PubChem CID 11209867) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one.

Molecular Properties

Compound Name(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one
PubChem CID11209867
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one
SMILESC=CCO[C@@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C17H21NO4S/c1-3-9-21-15(12(2)19)16(20)18-14(11-22-17(18)23)10-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3/t12-,14+,15-/m1/s1
InChIKeyWZBSXQXLCREMPS-VHDGCEQUSA-N
XLogP1.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11953396
(4S)-4-benzyl-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 138733877
(4S)-4-benzyl-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-1,3-oxazolidin-2-one
CID 138733878
4-benzyl-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 138733879
(4S)-4-benzyl-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 139309186
(4R)-4-benzyl-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 139309214
(4R)-4-benzyl-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 141697883
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 10850969
(4S)-3-[(2S,3S)-3-Hydroxy-2,4-dimethyl-1-oxo-4-penten-1-yl]-4-(phenylmethyl)-2-oxazolidinone
CID 11141211
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone
CID 11483179
(4R)-4-benzyl-3-[(2R,3R)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11483510
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
CID 11504613

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one?
The IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one (CID 11209867) is (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one.
What is the SMILES notation for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one?
The canonical SMILES for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one is C=CCO[C@@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@@H](C)O.
What is the InChIKey of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one?
The InChIKey is WZBSXQXLCREMPS-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-9-21-15(12(2)19)16(20)18-14(11-22-17(18)23)10-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3/t12-,14+,15-/m1/s1.
What are the key properties of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one?
(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one has a molecular weight of 335.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one is sourced from PubChem (CID 11209867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).