(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

C20H29NO3S2 — CID 52921007

IUPAC(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCO[C@H](CCOCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C20H29NO3S2/c1-14(2)17-13-26-20(25)21(17)19(22)15(3)18(23-4)10-11-24-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3/t15-,17-,18-/m1/s1
InChIKeyIVEPMHUPLHIXBF-KBAYOESNSA-N
MW395.59 g/mol
LogP4.13
Rot. Bonds9

About (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (PubChem CID 52921007) has the molecular formula C20H29NO3S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
PubChem CID52921007
Molecular FormulaC20H29NO3S2
Molecular Weight395.59 g/mol
Exact Mass395.16
IUPAC Name(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCO[C@H](CCOCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C20H29NO3S2/c1-14(2)17-13-26-20(25)21(17)19(22)15(3)18(23-4)10-11-24-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3/t15-,17-,18-/m1/s1
InChIKeyIVEPMHUPLHIXBF-KBAYOESNSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(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
(2R,3R)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101750834
(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
(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 166448438
(3S)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 166448521
(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one
CID 166448522
3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 15660445
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The IUPAC name of (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (CID 52921007) is (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.
What is the SMILES notation for (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The canonical SMILES for (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is CO[C@H](CCOCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The InChIKey is IVEPMHUPLHIXBF-KBAYOESNSA-N. The full InChI is InChI=1S/C20H29NO3S2/c1-14(2)17-13-26-20(25)21(17)19(22)15(3)18(23-4)10-11-24-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3/t15-,17-,18-/m1/s1.
What are the key properties of (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one has a molecular weight of 395.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 52921007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).