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

C23H25NO2S2 — CID 12964960

IUPAC(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
SMILESC/C(=C\c1ccccc1)[C@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H25NO2S2/c1-16(13-18-9-5-3-6-10-18)21(25)17(2)22(26)24-20(15-28-23(24)27)14-19-11-7-4-8-12-19/h3-13,17,20-21,25H,14-15H2,1-2H3/b16-13+/t17-,20-,21-/m0/s1
InChIKeyDXCCZDKIFBEGHD-ABFGIEHOSA-N
MW411.59 g/mol
LogP4.56
Rot. Bonds6

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

(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one (PubChem CID 12964960) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
PubChem CID12964960
Molecular FormulaC23H25NO2S2
Molecular Weight411.59 g/mol
Exact Mass411.13
IUPAC Name(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
SMILESC/C(=C\c1ccccc1)[C@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H25NO2S2/c1-16(13-18-9-5-3-6-10-18)21(25)17(2)22(26)24-20(15-28-23(24)27)14-19-11-7-4-8-12-19/h3-13,17,20-21,25H,14-15H2,1-2H3/b16-13+/t17-,20-,21-/m0/s1
InChIKeyDXCCZDKIFBEGHD-ABFGIEHOSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
(R)-3-[(2R,3S)-2-Methyl-1-oxo-3-(triethylsilyloxy)pentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543577
(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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one?
The IUPAC name of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one (CID 12964960) is (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one?
The canonical SMILES for (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one is C/C(=C\c1ccccc1)[C@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one?
The InChIKey is DXCCZDKIFBEGHD-ABFGIEHOSA-N. The full InChI is InChI=1S/C23H25NO2S2/c1-16(13-18-9-5-3-6-10-18)21(25)17(2)22(26)24-20(15-28-23(24)27)14-19-11-7-4-8-12-19/h3-13,17,20-21,25H,14-15H2,1-2H3/b16-13+/t17-,20-,21-/m0/s1.
What are the key properties of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one?
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one has a molecular weight of 411.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one is sourced from PubChem (CID 12964960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).