1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone

C14H17NO2S2 — CID 131844966

IUPAC1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone
SMILESCC[C@@H]1CSC(=S)N1C(=O)COCc1ccccc1
InChIInChI=1S/C14H17NO2S2/c1-2-12-10-19-14(18)15(12)13(16)9-17-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
InChIKeyUASKGZONMPEJGV-GFCCVEGCSA-N
MW295.43 g/mol
LogP2.84
Rot. Bonds5

About 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone

1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone (PubChem CID 131844966) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone
PubChem CID131844966
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone
SMILESCC[C@@H]1CSC(=S)N1C(=O)COCc1ccccc1
InChIInChI=1S/C14H17NO2S2/c1-2-12-10-19-14(18)15(12)13(16)9-17-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
InChIKeyUASKGZONMPEJGV-GFCCVEGCSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 97156480
(5S)-5-benzyl-1-[2-[(4-methoxyphenyl)methoxy]acetyl]pyrrolidin-2-one
CID 134941364
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119646015
1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone
CID 142850725
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one
CID 11410741

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone (CID 131844966) is 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone is CC[C@@H]1CSC(=S)N1C(=O)COCc1ccccc1.
What is the InChIKey of 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone?
The InChIKey is UASKGZONMPEJGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-2-12-10-19-14(18)15(12)13(16)9-17-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone?
1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone has a molecular weight of 295.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 131844966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).