ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate

C20H19NO3S — CID 6959903

IUPACethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate
SMILES[H]/N=C1\S[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H19NO3S/c1-2-24-20(23)16-15(13-9-5-3-6-10-13)18(25-19(16)21)17(22)14-11-7-4-8-12-14/h3-12,15-16,18,21H,2H2,1H3/b21-19-/t15-,16-,18+/m0/s1
InChIKeyLTWJIERUVNTCHN-SYFGSMQSSA-N
MW353.44 g/mol
LogP3.93
Rot. Bonds5

About ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate

ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate (PubChem CID 6959903) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate
PubChem CID6959903
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Nameethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate
SMILES[H]/N=C1\S[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H19NO3S/c1-2-24-20(23)16-15(13-9-5-3-6-10-13)18(25-19(16)21)17(22)14-11-7-4-8-12-14/h3-12,15-16,18,21H,2H2,1H3/b21-19-/t15-,16-,18+/m0/s1
InChIKeyLTWJIERUVNTCHN-SYFGSMQSSA-N
XLogP3.93
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate
CID 585137
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate
CID 3946060
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
CID 68880450
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate?
The IUPAC name of ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate (CID 6959903) is ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate?
The canonical SMILES for ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate is [H]/N=C1\S[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate?
The InChIKey is LTWJIERUVNTCHN-SYFGSMQSSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-2-24-20(23)16-15(13-9-5-3-6-10-13)18(25-19(16)21)17(22)14-11-7-4-8-12-14/h3-12,15-16,18,21H,2H2,1H3/b21-19-/t15-,16-,18+/m0/s1.
What are the key properties of ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate?
ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate is sourced from PubChem (CID 6959903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).