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

C19H25NO4S — CID 101235876

IUPAC(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one
SMILESC=CCO[C@@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)C(C)C
InChIInChI=1S/C19H25NO4S/c1-4-10-23-17(16(21)13(2)3)18(22)20-15(12-24-19(20)25)11-14-8-6-5-7-9-14/h4-9,13,15-17,21H,1,10-12H2,2-3H3/t15-,16+,17+/m0/s1
InChIKeyQLHRITRGRBLTNL-GVDBMIGSSA-N
MW363.48 g/mol
LogP2.33
Rot. Bonds8

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

(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one (PubChem CID 101235876) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one.

Molecular Properties

Compound Name(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one
PubChem CID101235876
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one
SMILESC=CCO[C@@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)C(C)C
InChIInChI=1S/C19H25NO4S/c1-4-10-23-17(16(21)13(2)3)18(22)20-15(12-24-19(20)25)11-14-8-6-5-7-9-14/h4-9,13,15-17,21H,1,10-12H2,2-3H3/t15-,16+,17+/m0/s1
InChIKeyQLHRITRGRBLTNL-GVDBMIGSSA-N
XLogP2.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.33
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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Launch Full Analysis

Related Compounds

(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
CID 18393864
(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
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
CID 24862496

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one?
The IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one (CID 101235876) is (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one.
What is the SMILES notation for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one?
The canonical SMILES for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one is C=CCO[C@@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)C(C)C.
What is the InChIKey of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one?
The InChIKey is QLHRITRGRBLTNL-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-4-10-23-17(16(21)13(2)3)18(22)20-15(12-24-19(20)25)11-14-8-6-5-7-9-14/h4-9,13,15-17,21H,1,10-12H2,2-3H3/t15-,16+,17+/m0/s1.
What are the key properties of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one?
(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one has a molecular weight of 363.48 g/mol, XLogP of 2.33, 8 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-4-methyl-2-prop-2-enoxypentan-1-one is sourced from PubChem (CID 101235876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).