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

C22H23NO2S2 — CID 12964958

IUPAC(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
SMILESC[C@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C22H23NO2S2/c1-16(20(24)13-12-17-8-4-2-5-9-17)21(25)23-19(15-27-22(23)26)14-18-10-6-3-7-11-18/h2-13,16,19-20,24H,14-15H2,1H3/b13-12+/t16-,19-,20-/m0/s1
InChIKeyDWUOHBDDFNKIFI-ARSMWMFXSA-N
MW397.57 g/mol
LogP4.17
Rot. Bonds6

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

(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one (PubChem CID 12964958) has the molecular formula C22H23NO2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
PubChem CID12964958
Molecular FormulaC22H23NO2S2
Molecular Weight397.57 g/mol
Exact Mass397.12
IUPAC Name(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
SMILESC[C@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C22H23NO2S2/c1-16(20(24)13-12-17-8-4-2-5-9-17)21(25)23-19(15-27-22(23)26)14-18-10-6-3-7-11-18/h2-13,16,19-20,24H,14-15H2,1H3/b13-12+/t16-,19-,20-/m0/s1
InChIKeyDWUOHBDDFNKIFI-ARSMWMFXSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.17
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
(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,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one?
The IUPAC name of (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) is (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one?
The canonical SMILES for (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one is C[C@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one?
The InChIKey is DWUOHBDDFNKIFI-ARSMWMFXSA-N. The full InChI is InChI=1S/C22H23NO2S2/c1-16(20(24)13-12-17-8-4-2-5-9-17)21(25)23-19(15-27-22(23)26)14-18-10-6-3-7-11-18/h2-13,16,19-20,24H,14-15H2,1H3/b13-12+/t16-,19-,20-/m0/s1.
What are the key properties of (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one?
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one has a molecular weight of 397.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one is sourced from PubChem (CID 12964958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).