(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C16H21NO3S2 — CID 14447843

IUPAC(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@H]1OC(=O)C2=C1CCCC2
InChIInChI=1S/C16H21NO3S2/c1-9(2)12-8-22-16(21)17(12)14(18)7-13-10-5-3-4-6-11(10)15(19)20-13/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyLNQQZVJVIQMPJN-CHWSQXEVSA-N
MW339.48 g/mol
LogP3.06
Rot. Bonds3

About (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 14447843) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID14447843
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@H]1OC(=O)C2=C1CCCC2
InChIInChI=1S/C16H21NO3S2/c1-9(2)12-8-22-16(21)17(12)14(18)7-13-10-5-3-4-6-11(10)15(19)20-13/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyLNQQZVJVIQMPJN-CHWSQXEVSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 11231577
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione
CID 11858486
(4R)-3,4-di(propan-2-yl)-1,3-thiazolidine-2-thione
CID 129105778
(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
(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one
CID 58712847
3-(2-cyclopentylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10082966
[(2S,6R)-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 acetate
CID 101224546
2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one
CID 54671484
(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one
CID 118542640
(4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one
CID 14772613

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 14447843) is (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@H]1OC(=O)C2=C1CCCC2.
What is the InChIKey of (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is LNQQZVJVIQMPJN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-9(2)12-8-22-16(21)17(12)14(18)7-13-10-5-3-4-6-11(10)15(19)20-13/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 339.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 14447843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).