[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate

C24H25NO3S2 — CID 135024041

IUPAC[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H25NO3S2/c1-17(22(28-18(2)26)14-13-19-9-5-3-6-10-19)23(27)25-21(16-30-24(25)29)15-20-11-7-4-8-12-20/h3-14,17,21-22H,15-16H2,1-2H3/b14-13+/t17-,21-,22-/m0/s1
InChIKeyPAHYOVDLRBXHMN-RROVGAOMSA-N
MW439.60 g/mol
LogP4.74
Rot. Bonds7

About [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate

[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate (PubChem CID 135024041) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate
PubChem CID135024041
Molecular FormulaC24H25NO3S2
Molecular Weight439.60 g/mol
Exact Mass439.13
IUPAC Name[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H25NO3S2/c1-17(22(28-18(2)26)14-13-19-9-5-3-6-10-19)23(27)25-21(16-30-24(25)29)15-20-11-7-4-8-12-20/h3-14,17,21-22H,15-16H2,1-2H3/b14-13+/t17-,21-,22-/m0/s1
InChIKeyPAHYOVDLRBXHMN-RROVGAOMSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate with MolForge

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Related Compounds

(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
(2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpent-4-en-1-one
CID 12003278
(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(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
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 12964958
(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
(E,2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964961
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964962

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate?
The IUPAC name of [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate (CID 135024041) is [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate?
The canonical SMILES for [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate is CC(=O)O[C@@H](/C=C/c1ccccc1)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate?
The InChIKey is PAHYOVDLRBXHMN-RROVGAOMSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-17(22(28-18(2)26)14-13-19-9-5-3-6-10-19)23(27)25-21(16-30-24(25)29)15-20-11-7-4-8-12-20/h3-14,17,21-22H,15-16H2,1-2H3/b14-13+/t17-,21-,22-/m0/s1.
What are the key properties of [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate?
[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate has a molecular weight of 439.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate is sourced from PubChem (CID 135024041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).