(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

C14H17NO2S2 — CID 134931775

IUPAC(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESO=C(C[C@H](O)CCc1ccccc1)N1CCSC1=S
InChIInChI=1S/C14H17NO2S2/c16-12(7-6-11-4-2-1-3-5-11)10-13(17)15-8-9-19-14(15)18/h1-5,12,16H,6-10H2/t12-/m1/s1
InChIKeyHIDYGVLDAGUHOD-GFCCVEGCSA-N
MW295.43 g/mol
LogP2.23
Rot. Bonds5

About (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (PubChem CID 134931775) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
PubChem CID134931775
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESO=C(C[C@H](O)CCc1ccccc1)N1CCSC1=S
InChIInChI=1S/C14H17NO2S2/c16-12(7-6-11-4-2-1-3-5-11)10-13(17)15-8-9-19-14(15)18/h1-5,12,16H,6-10H2/t12-/m1/s1
InChIKeyHIDYGVLDAGUHOD-GFCCVEGCSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-fluorophenyl)-2-[(2S)-oxolan-2-yl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 176436900
(R)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyhexan-1-one
CID 24949832
(S)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyhexan-1-one
CID 24949833
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one
CID 25187603
(R)-3-[(2R,3S)-3-Hydroxy-2-methyl-1-oxopentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543576
(2R,3S,4S,6R)-1-((R)-4-Benzyl-2-thioxothiazolidin-3-yl)-3-hydroxy-2,4,6-trimethyl-7-(triisopropylsilyloxy)heptan-1-one
CID 9543586
(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-2,4-dimethylpent-4-en-1-one
CID 11393521
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpent-4-en-1-one
CID 11544297
(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
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one
CID 11844180
(2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpent-4-en-1-one
CID 12003278

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The IUPAC name of (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (CID 134931775) is (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The canonical SMILES for (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is O=C(C[C@H](O)CCc1ccccc1)N1CCSC1=S.
What is the InChIKey of (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The InChIKey is HIDYGVLDAGUHOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO2S2/c16-12(7-6-11-4-2-1-3-5-11)10-13(17)15-8-9-19-14(15)18/h1-5,12,16H,6-10H2/t12-/m1/s1.
What are the key properties of (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one has a molecular weight of 295.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is sourced from PubChem (CID 134931775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).