(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one

C23H25NO2S2Se — CID 102273505

IUPAC(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one
SMILESCCC/C=C/[C@H](O)[C@@H]([Se]c1ccccc1)C(=O)N1C(=S)SC[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO2S2Se/c1-2-3-6-15-20(25)21(29-18-13-9-5-10-14-18)22(26)24-19(16-28-23(24)27)17-11-7-4-8-12-17/h4-15,19-21,25H,2-3,16H2,1H3/b15-6+/t19-,20-,21+/m0/s1
InChIKeyMOOIZOCTPFWARJ-QXDJYPIOSA-N
MW490.55 g/mol
LogP4.12
Rot. Bonds8

About (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one

(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one (PubChem CID 102273505) has the molecular formula C23H25NO2S2Se and a molecular weight of 490.55 g/mol. Its IUPAC name is (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one.

Molecular Properties

Compound Name(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one
PubChem CID102273505
Molecular FormulaC23H25NO2S2Se
Molecular Weight490.55 g/mol
Exact Mass491.05
IUPAC Name(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one
SMILESCCC/C=C/[C@H](O)[C@@H]([Se]c1ccccc1)C(=O)N1C(=S)SC[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO2S2Se/c1-2-3-6-15-20(25)21(29-18-13-9-5-10-14-18)22(26)24-19(16-28-23(24)27)17-11-7-4-8-12-17/h4-15,19-21,25H,2-3,16H2,1H3/b15-6+/t19-,20-,21+/m0/s1
InChIKeyMOOIZOCTPFWARJ-QXDJYPIOSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

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-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
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12964957

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one?
The IUPAC name of (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one (CID 102273505) is (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one.
What is the SMILES notation for (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one?
The canonical SMILES for (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one is CCC/C=C/[C@H](O)[C@@H]([Se]c1ccccc1)C(=O)N1C(=S)SC[C@H]1c1ccccc1.
What is the InChIKey of (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one?
The InChIKey is MOOIZOCTPFWARJ-QXDJYPIOSA-N. The full InChI is InChI=1S/C23H25NO2S2Se/c1-2-3-6-15-20(25)21(29-18-13-9-5-10-14-18)22(26)24-19(16-28-23(24)27)17-11-7-4-8-12-17/h4-15,19-21,25H,2-3,16H2,1H3/b15-6+/t19-,20-,21+/m0/s1.
What are the key properties of (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one?
(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one has a molecular weight of 490.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one is sourced from PubChem (CID 102273505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).