(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one

C22H25NO2S2 — CID 24767474

IUPAC(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCO[C@H](CC(=O)N1C(=S)SC[C@H]1c1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C22H25NO2S2/c1-14-10-15(2)21(16(3)11-14)18-13-27-22(26)23(18)20(24)12-19(25-4)17-8-6-5-7-9-17/h5-11,18-19H,12-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyJLRGXOUVIRESNU-RBUKOAKNSA-N
MW399.58 g/mol
LogP5.29
Rot. Bonds5

About (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one

(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 24767474) has the molecular formula C22H25NO2S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID24767474
Molecular FormulaC22H25NO2S2
Molecular Weight399.58 g/mol
Exact Mass399.13
IUPAC Name(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCO[C@H](CC(=O)N1C(=S)SC[C@H]1c1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C22H25NO2S2/c1-14-10-15(2)21(16(3)11-14)18-13-27-22(26)23(18)20(24)12-19(25-4)17-8-6-5-7-9-17/h5-11,18-19H,12-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyJLRGXOUVIRESNU-RBUKOAKNSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.29
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

(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one
CID 42604606
3-methoxy-3-phenylpropanoic acid
CID 13379217
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
1,2-diphenylethoxy-oxo-(2,4,6-trimethylbenzoyl)phosphanium
CID 68515093
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone
CID 131844966
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one
CID 102304313

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one (CID 24767474) is (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one is CO[C@H](CC(=O)N1C(=S)SC[C@H]1c1c(C)cc(C)cc1C)c1ccccc1.
What is the InChIKey of (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is JLRGXOUVIRESNU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25NO2S2/c1-14-10-15(2)21(16(3)11-14)18-13-27-22(26)23(18)20(24)12-19(25-4)17-8-6-5-7-9-17/h5-11,18-19H,12-13H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 399.58 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 24767474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).