ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate

C13H13NO3S2 — CID 15304696

IUPACethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(=S)N1C(=O)c1ccccc1
InChIInChI=1S/C13H13NO3S2/c1-2-17-12(16)10-8-19-13(18)14(10)11(15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyCZDLZOXBEPOYIR-JTQLQIEISA-N
MW295.38 g/mol
LogP2.09
Rot. Bonds3

About ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate

ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate (PubChem CID 15304696) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
PubChem CID15304696
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Nameethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(=S)N1C(=O)c1ccccc1
InChIInChI=1S/C13H13NO3S2/c1-2-17-12(16)10-8-19-13(18)14(10)11(15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyCZDLZOXBEPOYIR-JTQLQIEISA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone
CID 10707814
ethyl (2R,3R)-1-benzoyl-4-oxo-3-phenoxyazetidine-2-carboxylate
CID 101178655
6-O-ethyl 2-O-methyl 1-benzoyl-5-hydroxy-3,4-dihydro-2H-pyridine-2,6-dicarboxylate
CID 169410017
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (4R)-3-[(2R,4R)-3-benzoyl-2-phenyl-1,3-thiazolidine-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 10575784
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 71669607

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate (CID 15304696) is ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(=S)N1C(=O)c1ccccc1.
What is the InChIKey of ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The InChIKey is CZDLZOXBEPOYIR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-2-17-12(16)10-8-19-13(18)14(10)11(15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 15304696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).