2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate

C18H30N2O9S — CID 177172285

IUPAC2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN1C(=O)C(CC(=O)OCC)N(CCCS(OC)(OC)OC)C1=O
InChIInChI=1S/C18H30N2O9S/c1-6-15(21)29-11-10-20-17(23)14(13-16(22)28-7-2)19(18(20)24)9-8-12-30(25-3,26-4)27-5/h6,14H,1,7-13H2,2-5H3
InChIKeyYKPJINVMUVAJDF-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.18
Rot. Bonds14

About 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate

2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate (PubChem CID 177172285) has the molecular formula C18H30N2O9S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate
PubChem CID177172285
Molecular FormulaC18H30N2O9S
Molecular Weight450.51 g/mol
Exact Mass450.17
IUPAC Name2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN1C(=O)C(CC(=O)OCC)N(CCCS(OC)(OC)OC)C1=O
InChIInChI=1S/C18H30N2O9S/c1-6-15(21)29-11-10-20-17(23)14(13-16(22)28-7-2)19(18(20)24)9-8-12-30(25-3,26-4)27-5/h6,14H,1,7-13H2,2-5H3
InChIKeyYKPJINVMUVAJDF-UHFFFAOYSA-N
XLogP1.18
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-tert-butyl-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl)acetate
CID 44613953
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107579
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
2-(triethyl-λ4-sulfanyl)ethyl prop-2-enoate
CID 87905906
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
4-(3-bromo-2,5-dioxopyrrolidin-1-yl)butyl prop-2-enoate
CID 150599315
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-ethoxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 22918013
6-ethoxyhexyl prop-2-enoate
CID 88877184
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate (CID 177172285) is 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate is C=CC(=O)OCCN1C(=O)C(CC(=O)OCC)N(CCCS(OC)(OC)OC)C1=O.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate?
The InChIKey is YKPJINVMUVAJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O9S/c1-6-15(21)29-11-10-20-17(23)14(13-16(22)28-7-2)19(18(20)24)9-8-12-30(25-3,26-4)27-5/h6,14H,1,7-13H2,2-5H3.
What are the key properties of 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate?
2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate has a molecular weight of 450.51 g/mol, XLogP of 1.18, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethyl)-2,5-dioxo-3-[3-(trimethoxy-λ4-sulfanyl)propyl]imidazolidin-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 177172285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).