(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one

C21H21NO2S2 — CID 57386720

IUPAC(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one
SMILESO=C(C[C@@H](O)/C=C/c1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H21NO2S2/c23-19(12-11-16-7-3-1-4-8-16)14-20(24)22-18(15-26-21(22)25)13-17-9-5-2-6-10-17/h1-12,18-19,23H,13-15H2/b12-11+/t18-,19-/m0/s1
InChIKeyUYZNWYZERNGRBZ-JUFISIKESA-N
MW383.54 g/mol
LogP3.92
Rot. Bonds6

About (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one

(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one (PubChem CID 57386720) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one
PubChem CID57386720
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one
SMILESO=C(C[C@@H](O)/C=C/c1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H21NO2S2/c23-19(12-11-16-7-3-1-4-8-16)14-20(24)22-18(15-26-21(22)25)13-17-9-5-2-6-10-17/h1-12,18-19,23H,13-15H2/b12-11+/t18-,19-/m0/s1
InChIKeyUYZNWYZERNGRBZ-JUFISIKESA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.92
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

(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
(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,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-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
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12099265
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 12099266

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one?
The IUPAC name of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one (CID 57386720) is (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one?
The canonical SMILES for (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one is O=C(C[C@@H](O)/C=C/c1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one?
The InChIKey is UYZNWYZERNGRBZ-JUFISIKESA-N. The full InChI is InChI=1S/C21H21NO2S2/c23-19(12-11-16-7-3-1-4-8-16)14-20(24)22-18(15-26-21(22)25)13-17-9-5-2-6-10-17/h1-12,18-19,23H,13-15H2/b12-11+/t18-,19-/m0/s1.
What are the key properties of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one?
(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one has a molecular weight of 383.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-phenylpent-4-en-1-one is sourced from PubChem (CID 57386720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).