(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one

C21H33NO2S2Si — CID 166448522

IUPAC(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one
SMILESCC[Si](CC)(CC)O[C@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C21H33NO2S2Si/c1-6-27(7-2,8-3)24-19(17-12-10-9-11-13-17)14-20(23)22-18(16(4)5)15-26-21(22)25/h9-13,16,18-19H,6-8,14-15H2,1-5H3/t18-,19-/m1/s1
InChIKeyIDDUPNXTPWJVKJ-RTBURBONSA-N
MW423.72 g/mol
LogP6.02
Rot. Bonds9

About (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one

(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one (PubChem CID 166448522) has the molecular formula C21H33NO2S2Si and a molecular weight of 423.72 g/mol. Its IUPAC name is (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one.

Molecular Properties

Compound Name(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one
PubChem CID166448522
Molecular FormulaC21H33NO2S2Si
Molecular Weight423.72 g/mol
Exact Mass423.17
IUPAC Name(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one
SMILESCC[Si](CC)(CC)O[C@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C21H33NO2S2Si/c1-6-27(7-2,8-3)24-19(17-12-10-9-11-13-17)14-20(23)22-18(16(4)5)15-26-21(22)25/h9-13,16,18-19H,6-8,14-15H2,1-5H3/t18-,19-/m1/s1
InChIKeyIDDUPNXTPWJVKJ-RTBURBONSA-N
XLogP6.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.72
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-[(2R,3S)-2-Methyl-1-oxo-3-(triethylsilyloxy)pentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543577
(2R,3S,4S,6R)-1-((R)-4-Benzyl-2-thioxothiazolidin-3-yl)-3-hydroxy-2,4,6-trimethyl-7-(triisopropylsilyloxy)heptan-1-one
CID 9543586
(2R,3S,4S,6R)-1-((R)-4-Benzyl-2-thioxothiazolidin-3-yl)-2,4,6-trimethyl-3,7-bis(triisopropylsilyloxy)heptan-1-one
CID 9543587
(5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one
CID 11168762
(2R,3S)-3-methoxy-2-methyl-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11256220
(2R,3R)-3-hydroxy-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11277505
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-(4-methylphenyl)propan-1-one
CID 11463293
(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
(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12099265
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12964957
(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 13049289

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one?
The IUPAC name of (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one (CID 166448522) is (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one.
What is the SMILES notation for (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one?
The canonical SMILES for (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one is CC[Si](CC)(CC)O[C@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one?
The InChIKey is IDDUPNXTPWJVKJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H33NO2S2Si/c1-6-27(7-2,8-3)24-19(17-12-10-9-11-13-17)14-20(23)22-18(16(4)5)15-26-21(22)25/h9-13,16,18-19H,6-8,14-15H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one?
(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one has a molecular weight of 423.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one is sourced from PubChem (CID 166448522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).