3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H15NO2S2 — CID 14899446

IUPAC3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CC1SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C18H15NO2S2/c20-15(14-9-5-2-6-10-14)11-16-17(21)19(18(22)23-16)12-13-7-3-1-4-8-13/h1-10,16H,11-12H2
InChIKeyGTPFUVHAQLXKRK-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.69
Rot. Bonds5

About 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 14899446) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID14899446
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CC1SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C18H15NO2S2/c20-15(14-9-5-2-6-10-14)11-16-17(21)19(18(22)23-16)12-13-7-3-1-4-8-13/h1-10,16H,11-12H2
InChIKeyGTPFUVHAQLXKRK-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
CID 40963331
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(3-methoxyphenyl)acetamide
CID 18891962
ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910439
(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40829971
2-[(5R)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41282046
3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654118
5-(2-morpholin-4-yl-2-oxoethyl)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18892123
(5S)-5-phenacyl-1,3-thiazolidine-2,4-dione
CID 7013183
2-[(5S)-2,4-dioxo-5-phenacyl-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2146125
4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830429
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18891991

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 14899446) is 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CC1SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GTPFUVHAQLXKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c20-15(14-9-5-2-6-10-14)11-16-17(21)19(18(22)23-16)12-13-7-3-1-4-8-13/h1-10,16H,11-12H2.
What are the key properties of 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 341.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 14899446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).