(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one

C17H21NO2S2 — CID 11393521

IUPAC(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
SMILESC=C(C)[C@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO2S2/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15-/m0/s1
InChIKeyIJGMFZBDSMKVJS-QEJZJMRPSA-N
MW335.49 g/mol
LogP3.03
Rot. Bonds5

About (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one (PubChem CID 11393521) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
PubChem CID11393521
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
SMILESC=C(C)[C@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO2S2/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15-/m0/s1
InChIKeyIJGMFZBDSMKVJS-QEJZJMRPSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(R)-3-[(2R,3S)-2-Methyl-1-oxo-3-(triethylsilyloxy)pentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543577
(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
(E,3R)-3-hydroxy-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
CID 11056787
(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
(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
(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 (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one?
The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one (CID 11393521) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one.
What is the SMILES notation for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one?
The canonical SMILES for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one is C=C(C)[C@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one?
The InChIKey is IJGMFZBDSMKVJS-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15-/m0/s1.
What are the key properties of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one?
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one has a molecular weight of 335.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one is sourced from PubChem (CID 11393521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).