(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one

C23H27NO2S2 — CID 135054586

IUPAC(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one
SMILESCC(C)C[C@@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C23H27NO2S2/c1-16(2)13-20(21(25)18-11-7-4-8-12-18)22(26)24-19(15-28-23(24)27)14-17-9-5-3-6-10-17/h3-12,16,19-21,25H,13-15H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyLABPLZCNUCROHH-PWRODBHTSA-N
MW413.61 g/mol
LogP4.85
Rot. Bonds7

About (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one

(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one (PubChem CID 135054586) has the molecular formula C23H27NO2S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one
PubChem CID135054586
Molecular FormulaC23H27NO2S2
Molecular Weight413.61 g/mol
Exact Mass413.15
IUPAC Name(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one
SMILESCC(C)C[C@@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C23H27NO2S2/c1-16(2)13-20(21(25)18-11-7-4-8-12-18)22(26)24-19(15-28-23(24)27)14-17-9-5-3-6-10-17/h3-12,16,19-21,25H,13-15H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyLABPLZCNUCROHH-PWRODBHTSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.85
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,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-3-phenylpropanamide
CID 10903545
(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
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-thiazolidin-2-one
CID 144945271
3-Hydroxy-2-methyl-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 338410
(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
(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
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 11100346
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11255530
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one?
The IUPAC name of (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one (CID 135054586) is (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one.
What is the SMILES notation for (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one?
The canonical SMILES for (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one is CC(C)C[C@@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one?
The InChIKey is LABPLZCNUCROHH-PWRODBHTSA-N. The full InChI is InChI=1S/C23H27NO2S2/c1-16(2)13-20(21(25)18-11-7-4-8-12-18)22(26)24-19(15-28-23(24)27)14-17-9-5-3-6-10-17/h3-12,16,19-21,25H,13-15H2,1-2H3/t19-,20+,21+/m0/s1.
What are the key properties of (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one?
(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one has a molecular weight of 413.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one is sourced from PubChem (CID 135054586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).