(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one

C24H31NO2S2Si — CID 11363098

IUPAC(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one
SMILESCc1ccc([C@H](O[Si](C)(C)C)[C@H](C)C(=O)N2C(=S)SC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H31NO2S2Si/c1-17-11-13-20(14-12-17)22(27-30(3,4)5)18(2)23(26)25-21(16-29-24(25)28)15-19-9-7-6-8-10-19/h6-14,18,21-22H,15-16H2,1-5H3/t18-,21-,22+/m0/s1
InChIKeySKNYSSZBKRRGRF-YUXAGFNASA-N
MW457.74 g/mol
LogP6.00
Rot. Bonds7

About (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one (PubChem CID 11363098) has the molecular formula C24H31NO2S2Si and a molecular weight of 457.74 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one
PubChem CID11363098
Molecular FormulaC24H31NO2S2Si
Molecular Weight457.74 g/mol
Exact Mass457.16
IUPAC Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one
SMILESCc1ccc([C@H](O[Si](C)(C)C)[C@H](C)C(=O)N2C(=S)SC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H31NO2S2Si/c1-17-11-13-20(14-12-17)22(27-30(3,4)5)18(2)23(26)25-21(16-29-24(25)28)15-19-9-7-6-8-10-19/h6-14,18,21-22H,15-16H2,1-5H3/t18-,21-,22+/m0/s1
InChIKeySKNYSSZBKRRGRF-YUXAGFNASA-N
XLogP6.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one?
The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one (CID 11363098) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one.
What is the SMILES notation for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one?
The canonical SMILES for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one is Cc1ccc([C@H](O[Si](C)(C)C)[C@H](C)C(=O)N2C(=S)SC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one?
The InChIKey is SKNYSSZBKRRGRF-YUXAGFNASA-N. The full InChI is InChI=1S/C24H31NO2S2Si/c1-17-11-13-20(14-12-17)22(27-30(3,4)5)18(2)23(26)25-21(16-29-24(25)28)15-19-9-7-6-8-10-19/h6-14,18,21-22H,15-16H2,1-5H3/t18-,21-,22+/m0/s1.
What are the key properties of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one?
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one has a molecular weight of 457.74 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one is sourced from PubChem (CID 11363098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).