methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate

C22H22N2O4S2 — CID 122209077

IUPACmethyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate
SMILESCOC(=O)CN1[C@H](c2cccs2)[C@H](C(=O)OC)N(c2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C22H22N2O4S2/c1-27-18(25)14-23-19(16-10-6-12-29-16)20(22(26)28-2)24(15-8-4-3-5-9-15)21(23)17-11-7-13-30-17/h3-13,19-21H,14H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyWAKMEJZMMDAAAK-NJDAHSKKSA-N
MW442.56 g/mol
LogP4.09
Rot. Bonds6

About methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate

methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate (PubChem CID 122209077) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate
PubChem CID122209077
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Namemethyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate
SMILESCOC(=O)CN1[C@H](c2cccs2)[C@H](C(=O)OC)N(c2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C22H22N2O4S2/c1-27-18(25)14-23-19(16-10-6-12-29-16)20(22(26)28-2)24(15-8-4-3-5-9-15)21(23)17-11-7-13-30-17/h3-13,19-21H,14H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyWAKMEJZMMDAAAK-NJDAHSKKSA-N
XLogP4.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate (CID 122209077) is methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate is COC(=O)CN1[C@H](c2cccs2)[C@H](C(=O)OC)N(c2ccccc2)[C@@H]1c1cccs1.
What is the InChIKey of methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate?
The InChIKey is WAKMEJZMMDAAAK-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-27-18(25)14-23-19(16-10-6-12-29-16)20(22(26)28-2)24(15-8-4-3-5-9-15)21(23)17-11-7-13-30-17/h3-13,19-21H,14H2,1-2H3/t19-,20-,21-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate?
methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate is sourced from PubChem (CID 122209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).