methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate

C16H20N2O4S — CID 42943434

IUPACmethyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
SMILESCOC(=O)CCC1NC(=S)N(CCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C16H20N2O4S/c1-21-12-5-3-11(4-6-12)9-10-18-15(20)13(17-16(18)23)7-8-14(19)22-2/h3-6,13H,7-10H2,1-2H3,(H,17,23)
InChIKeyJLQLMKCPSAEDJJ-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.28
Rot. Bonds7

About methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate

methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate (PubChem CID 42943434) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
PubChem CID42943434
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
SMILESCOC(=O)CCC1NC(=S)N(CCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C16H20N2O4S/c1-21-12-5-3-11(4-6-12)9-10-18-15(20)13(17-16(18)23)7-8-14(19)22-2/h3-6,13H,7-10H2,1-2H3,(H,17,23)
InChIKeyJLQLMKCPSAEDJJ-UHFFFAOYSA-N
XLogP1.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110210460
3-[(4R)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide
CID 99871365
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 126417347
N-(4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-yl)-3-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 86207589
3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-4-methyl-2,3-dihydro-1,3-thiazol-2-yl]propanamide
CID 99871054
N-(1,1-dioxothiolan-3-yl)-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75488695
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 97489298
N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(4R)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 124860449
3-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51646647
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110210527
N-(1H-indol-6-yl)-3-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110210099
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 75491171

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate (CID 42943434) is methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate is COC(=O)CCC1NC(=S)N(CCc2ccc(OC)cc2)C1=O.
What is the InChIKey of methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The InChIKey is JLQLMKCPSAEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-21-12-5-3-11(4-6-12)9-10-18-15(20)13(17-16(18)23)7-8-14(19)22-2/h3-6,13H,7-10H2,1-2H3,(H,17,23).
What are the key properties of methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate has a molecular weight of 336.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate is sourced from PubChem (CID 42943434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).