(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione

C20H23N3O6S — CID 41271458

IUPAC(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O6S/c1-12-9-15(13(2)23(12)14-6-8-30(27,28)11-14)16(24)10-22-18(25)20(3,21-19(22)26)17-5-4-7-29-17/h4-5,7,9,14H,6,8,10-11H2,1-3H3,(H,21,26)/t14-,20-/m0/s1
InChIKeyNZBRKSAMGIMKSG-XOBRGWDASA-N
MW433.49 g/mol
LogP1.71
Rot. Bonds5

About (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione

(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 41271458) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
PubChem CID41271458
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O6S/c1-12-9-15(13(2)23(12)14-6-8-30(27,28)11-14)16(24)10-22-18(25)20(3,21-19(22)26)17-5-4-7-29-17/h4-5,7,9,14H,6,8,10-11H2,1-3H3,(H,21,26)/t14-,20-/m0/s1
InChIKeyNZBRKSAMGIMKSG-XOBRGWDASA-N
XLogP1.71
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609770
(5R)-5-cyclopropyl-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40819991
(4S)-3'-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41048023
3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2622817
(5R)-5-(4-chlorophenyl)-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7240441
(5S)-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 7180107
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 51259022
5-(furan-2-yl)-3-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 24520074
5-(furan-2-yl)-5-methyl-3-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 122149444
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione (CID 41271458) is (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?
The InChIKey is NZBRKSAMGIMKSG-XOBRGWDASA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-12-9-15(13(2)23(12)14-6-8-30(27,28)11-14)16(24)10-22-18(25)20(3,21-19(22)26)17-5-4-7-29-17/h4-5,7,9,14H,6,8,10-11H2,1-3H3,(H,21,26)/t14-,20-/m0/s1.
What are the key properties of (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?
(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 433.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41271458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).