[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H25NO4S2 — CID 101224546

IUPAC[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=C[C@H]([C@H](C)C(=O)N2C(=S)SC[C@H]2C(C)C)O1
InChIInChI=1S/C17H25NO4S2/c1-10(2)14-9-24-17(23)18(14)16(20)11(3)15-7-5-6-13(22-15)8-21-12(4)19/h5,7,10-11,13-15H,6,8-9H2,1-4H3/t11-,13-,14-,15+/m0/s1
InChIKeyZEJGIHXSUZNVCH-CYUUQNCZSA-N
MW371.52 g/mol
LogP2.78
Rot. Bonds5

About [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101224546) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101224546
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Name[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=C[C@H]([C@H](C)C(=O)N2C(=S)SC[C@H]2C(C)C)O1
InChIInChI=1S/C17H25NO4S2/c1-10(2)14-9-24-17(23)18(14)16(20)11(3)15-7-5-6-13(22-15)8-21-12(4)19/h5,7,10-11,13-15H,6,8-9H2,1-4H3/t11-,13-,14-,15+/m0/s1
InChIKeyZEJGIHXSUZNVCH-CYUUQNCZSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
(E,3R)-3-hydroxy-6-methyl-8-phenyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-6-en-1-one
CID 11675531
[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
CID 71416773
(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 14447843
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101224546) is [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC=C[C@H]([C@H](C)C(=O)N2C(=S)SC[C@H]2C(C)C)O1.
What is the InChIKey of [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ZEJGIHXSUZNVCH-CYUUQNCZSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-10(2)14-9-24-17(23)18(14)16(20)11(3)15-7-5-6-13(22-15)8-21-12(4)19/h5,7,10-11,13-15H,6,8-9H2,1-4H3/t11-,13-,14-,15+/m0/s1.
What are the key properties of [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 371.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101224546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).