methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate

C18H23N3O4S — CID 9233252

IUPACmethyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate
SMILESCC[C@]1(c2ccccc2)NC(=O)N(CN2CCS[C@H](C(=O)OC)C2)C1=O
InChIInChI=1S/C18H23N3O4S/c1-3-18(13-7-5-4-6-8-13)16(23)21(17(24)19-18)12-20-9-10-26-14(11-20)15(22)25-2/h4-8,14H,3,9-12H2,1-2H3,(H,19,24)/t14-,18+/m0/s1
InChIKeyXGIJSRXYOFWRPC-KBXCAEBGSA-N
MW377.47 g/mol
LogP1.39
Rot. Bonds5

About methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233252) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233252
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate
SMILESCC[C@]1(c2ccccc2)NC(=O)N(CN2CCS[C@H](C(=O)OC)C2)C1=O
InChIInChI=1S/C18H23N3O4S/c1-3-18(13-7-5-4-6-8-13)16(23)21(17(24)19-18)12-20-9-10-26-14(11-20)15(22)25-2/h4-8,14H,3,9-12H2,1-2H3,(H,19,24)/t14-,18+/m0/s1
InChIKeyXGIJSRXYOFWRPC-KBXCAEBGSA-N
XLogP1.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325816
(5R)-3-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9320030
(5S)-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 51434252
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 42911323
N-ethoxy-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 42925429
(5R)-3-[2-(azocan-1-yl)-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 40748676
N-(1-adamantyl)-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242749
N-(cyclohexylcarbamoyl)-2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7179462
(5S)-5-ethyl-3-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]-5-phenylimidazolidine-2,4-dione
CID 8891183
5-ethyl-5-phenyl-3-(trimethylsilylmethyl)imidazolidine-2,4-dione
CID 56529154
N-(tert-butylcarbamoyl)-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242674
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233234

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate (CID 9233252) is methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate is CC[C@]1(c2ccccc2)NC(=O)N(CN2CCS[C@H](C(=O)OC)C2)C1=O.
What is the InChIKey of methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is XGIJSRXYOFWRPC-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-18(13-7-5-4-6-8-13)16(23)21(17(24)19-18)12-20-9-10-26-14(11-20)15(22)25-2/h4-8,14H,3,9-12H2,1-2H3,(H,19,24)/t14-,18+/m0/s1.
What are the key properties of methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).