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

C16H21NO2S2 — CID 11438697

IUPAC(3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
SMILESCO[C@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C16H21NO2S2/c1-11(2)13-10-21-16(20)17(13)15(18)9-14(19-3)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyOIDHQAMFGGDMDG-ZIAGYGMSSA-N
MW323.48 g/mol
LogP3.65
Rot. Bonds5

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

(3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 11438697) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID11438697
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name(3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
SMILESCO[C@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C16H21NO2S2/c1-11(2)13-10-21-16(20)17(13)15(18)9-14(19-3)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyOIDHQAMFGGDMDG-ZIAGYGMSSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.65
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

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(1,3-thiazolidin-3-yl)ethanone
CID 72012786
(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
(E,3R)-3-hydroxy-6-methyl-8-phenyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-6-en-1-one
CID 11675531
(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
(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 13049289
(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101133843
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(R)-hydroxy(phenyl)methyl]butan-1-one
CID 101170265
[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
CID 101224545

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (CID 11438697) is (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is CO[C@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)c1ccccc1.
What is the InChIKey of (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is OIDHQAMFGGDMDG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-11(2)13-10-21-16(20)17(13)15(18)9-14(19-3)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (3R)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
(3R)-3-methoxy-3-phenyl-1-[(4S)-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 3.65, 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-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 11438697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).