5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H13NOS2 — CID 211709

IUPAC5-methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1C(=O)N(C(=S)S1)CCC2=CC=CC=C2
InChIInChI=1S/C12H13NOS2/c1-9-11(14)13(12(15)16-9)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBSPMWDAFVFMVPU-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.20
Rot. Bonds3

About 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 211709) has the molecular formula C12H13NOS2 and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID211709
Molecular FormulaC12H13NOS2
Molecular Weight251.40 g/mol
Exact Mass251.04
IUPAC Name5-methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1C(=O)N(C(=S)S1)CCC2=CC=CC=C2
InChIInChI=1S/C12H13NOS2/c1-9-11(14)13(12(15)16-9)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBSPMWDAFVFMVPU-UHFFFAOYSA-N
XLogP3.20
TPSA77.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity287

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(Phenylmethyl)-2-thioxo-4-thiazolidinone
CID 97673
3-Phenethyl-2-thioxothiazolidin-4-one
CID 199253
Rhodanine, 3-(alpha-methylbenzyl)-
CID 99773
Rhodanine, 5-benzylidene-3-ethyl-
CID 2244563
3-Benzyl-5-methyl-2-phenyl-thiazolidin-4-one
CID 2839914
2-phenyl-3-(N,N-dimethylaminopropyl)-1,3-thiazolidin-4-one
CID 126623
3-Benzyl-1,3-thiazolidine-2,4-dione
CID 2788476
[2-Oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate
CID 8580921
2,2-Dimethyl-1-(2-phenyl-1,3-thiazolidin-3-yl)propan-1-one
CID 155524881
[2-Oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate
CID 7607298
(E)-N-methyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide
CID 10879097
3-Phenylmethyl-2-thiazolidinone
CID 10921389

Frequently Asked Questions

What is the IUPAC name of 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 211709) is 5-methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC1C(=O)N(C(=S)S1)CCC2=CC=CC=C2.
What is the InChIKey of 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BSPMWDAFVFMVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-9-11(14)13(12(15)16-9)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 251.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 211709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).