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

C16H21NO2S2 — CID 15660445

IUPAC3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)CCOCc1ccccc1
InChIInChI=1S/C16H21NO2S2/c1-12(2)14-11-21-16(20)17(14)15(18)8-9-19-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyQMWDVXLZLAVXDT-AWEZNQCLSA-N
MW323.48 g/mol
LogP3.48
Rot. Bonds6

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

3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 15660445) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID15660445
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)CCOCc1ccccc1
InChIInChI=1S/C16H21NO2S2/c1-12(2)14-11-21-16(20)17(14)15(18)8-9-19-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyQMWDVXLZLAVXDT-AWEZNQCLSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
2-(Benzyloxy)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethan-1-one
CID 13289317
(2R,3S)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 134931838
(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 135010813
3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate
CID 10358838
(4R)-3-(4-phenylmethoxybutanoyl)-1,3-thiazolidine-4-carbaldehyde
CID 14457956
(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
(3-Oxo-7-phenylmethoxyheptyl) 2-sulfanylidene-1,3-thiazolidine-3-carboxylate
CID 20034914
Benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22418901
Benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]-propionate
CID 22467123

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (CID 15660445) is 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is CC(C)[C@@H]1CSC(=S)N1C(=O)CCOCc1ccccc1.
What is the InChIKey of 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is QMWDVXLZLAVXDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-12(2)14-11-21-16(20)17(14)15(18)8-9-19-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 323.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 15660445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).