(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one

C14H17NO2S2 — CID 25135687

IUPAC(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one
SMILESC[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H17NO2S2/c1-10(16)7-13(17)15-12(9-19-14(15)18)8-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyWMZBRGUXACNPGD-JQWIXIFHSA-N
MW295.43 g/mol
LogP2.23
Rot. Bonds4

About (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one

(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one (PubChem CID 25135687) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one
PubChem CID25135687
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one
SMILESC[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H17NO2S2/c1-10(16)7-13(17)15-12(9-19-14(15)18)8-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyWMZBRGUXACNPGD-JQWIXIFHSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.23
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

5-Ethyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 211710
(R)-3-(1-Oxopropyl)-4-benzyl-1,3-thiazolidine-2-thione
CID 9543575
(S)-4-Benzyl-3-propionyl-1,3-thiazolidine-2-thione
CID 11300079
2-Thiazolidinethione, 3-acetyl-4-(phenylmethyl)-, (4S)-
CID 11414061
(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)-1-(4-Benzyl-2-thioxothiazolidin-3-yl)ethan-1-one
CID 25215307
(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
(2R,3S,4S,6R)-1-((R)-4-Benzyl-2-thioxothiazolidin-3-yl)-3-hydroxy-2,4,6-trimethyl-7-(triisopropylsilyloxy)heptan-1-one
CID 9543586
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one?
The IUPAC name of (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one (CID 25135687) is (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one?
The canonical SMILES for (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one is C[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one?
The InChIKey is WMZBRGUXACNPGD-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-10(16)7-13(17)15-12(9-19-14(15)18)8-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one?
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one has a molecular weight of 295.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 25135687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).