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

C23H37NO2S2Si — CID 15468486

IUPAC(2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one
SMILESCC[Si](CC)(CC)O[C@H](c1ccccc1)[C@H](C)C(=O)N1C(=S)SC[C@@H]1CC(C)C
InChIInChI=1S/C23H37NO2S2Si/c1-7-29(8-2,9-3)26-21(19-13-11-10-12-14-19)18(6)22(25)24-20(15-17(4)5)16-28-23(24)27/h10-14,17-18,20-21H,7-9,15-16H2,1-6H3/t18-,20-,21-/m0/s1
InChIKeyIUEQTSMBFXWVCS-JBACZVJFSA-N
MW451.77 g/mol
LogP6.66
Rot. Bonds10

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

(2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one (PubChem CID 15468486) has the molecular formula C23H37NO2S2Si and a molecular weight of 451.77 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one
PubChem CID15468486
Molecular FormulaC23H37NO2S2Si
Molecular Weight451.77 g/mol
Exact Mass451.20
IUPAC Name(2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one
SMILESCC[Si](CC)(CC)O[C@H](c1ccccc1)[C@H](C)C(=O)N1C(=S)SC[C@@H]1CC(C)C
InChIInChI=1S/C23H37NO2S2Si/c1-7-29(8-2,9-3)26-21(19-13-11-10-12-14-19)18(6)22(25)24-20(15-17(4)5)16-28-23(24)27/h10-14,17-18,20-21H,7-9,15-16H2,1-6H3/t18-,20-,21-/m0/s1
InChIKeyIUEQTSMBFXWVCS-JBACZVJFSA-N
XLogP6.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 56.66
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
(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
(2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one
CID 24884889
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(R)-hydroxy(phenyl)methyl]butan-1-one
CID 101170265

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one?
The IUPAC name of (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one (CID 15468486) is (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one.
What is the SMILES notation for (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one?
The canonical SMILES for (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one is CC[Si](CC)(CC)O[C@H](c1ccccc1)[C@H](C)C(=O)N1C(=S)SC[C@@H]1CC(C)C.
What is the InChIKey of (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one?
The InChIKey is IUEQTSMBFXWVCS-JBACZVJFSA-N. The full InChI is InChI=1S/C23H37NO2S2Si/c1-7-29(8-2,9-3)26-21(19-13-11-10-12-14-19)18(6)22(25)24-20(15-17(4)5)16-28-23(24)27/h10-14,17-18,20-21H,7-9,15-16H2,1-6H3/t18-,20-,21-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one?
(2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one has a molecular weight of 451.77 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one is sourced from PubChem (CID 15468486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).