(3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one

C23H37NO4S2Si — CID 177483270

IUPAC(3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC[Si](CC)(CC)OC(C)(C)[C@@H]1CSC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C23H37NO4S2Si/c1-6-31(7-2,8-3)28-23(4,5)20-17-30-22(29)24(20)21(26)14-19(25)16-27-15-18-12-10-9-11-13-18/h9-13,19-20,25H,6-8,14-17H2,1-5H3/t19-,20+/m1/s1
InChIKeyCEHPVQWXEMTYSX-UXHICEINSA-N
MW483.77 g/mol
LogP4.98
Rot. Bonds12

About (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one

(3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 177483270) has the molecular formula C23H37NO4S2Si and a molecular weight of 483.77 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID177483270
Molecular FormulaC23H37NO4S2Si
Molecular Weight483.77 g/mol
Exact Mass483.19
IUPAC Name(3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC[Si](CC)(CC)OC(C)(C)[C@@H]1CSC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C23H37NO4S2Si/c1-6-31(7-2,8-3)28-23(4,5)20-17-30-22(29)24(20)21(26)14-19(25)16-27-15-18-12-10-9-11-13-18/h9-13,19-20,25H,6-8,14-17H2,1-5H3/t19-,20+/m1/s1
InChIKeyCEHPVQWXEMTYSX-UXHICEINSA-N
XLogP4.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.77
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one
CID 134971228
(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one
CID 135026632
(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660446
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660447
Methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 21246095
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
(E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one
CID 11236266
(E,3R)-3-hydroxy-5-phenyl-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]pent-4-en-1-one
CID 11317259
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 11627618
(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11761132
(3S)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4-phenylmethoxybutan-1-one
CID 12076249
(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]propan-1-one
CID 24767473

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one (CID 177483270) is (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one is CC[Si](CC)(CC)OC(C)(C)[C@@H]1CSC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is CEHPVQWXEMTYSX-UXHICEINSA-N. The full InChI is InChI=1S/C23H37NO4S2Si/c1-6-31(7-2,8-3)28-23(4,5)20-17-30-22(29)24(20)21(26)14-19(25)16-27-15-18-12-10-9-11-13-18/h9-13,19-20,25H,6-8,14-17H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one?
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 483.77 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 177483270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).