[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C13H14N2O8S — CID 165024040

IUPAC[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=S(=O)(O)C1CC(=O)N(OC(=O)CCCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C13H14N2O8S/c1-24(21,22)8-7-11(18)15(13(8)20)23-12(19)3-2-6-14-9(16)4-5-10(14)17/h4-5,8H,1-3,6-7H2,(H,21,22)
InChIKeyLPIDSGOJVZZGFI-UHFFFAOYSA-N
MW358.33 g/mol
LogP-1.53
Rot. Bonds6

About [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 165024040) has the molecular formula C13H14N2O8S and a molecular weight of 358.33 g/mol. Its IUPAC name is [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID165024040
Molecular FormulaC13H14N2O8S
Molecular Weight358.33 g/mol
Exact Mass358.05
IUPAC Name[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=S(=O)(O)C1CC(=O)N(OC(=O)CCCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C13H14N2O8S/c1-24(21,22)8-7-11(18)15(13(8)20)23-12(19)3-2-6-14-9(16)4-5-10(14)17/h4-5,8H,1-3,6-7H2,(H,21,22)
InChIKeyLPIDSGOJVZZGFI-UHFFFAOYSA-N
XLogP-1.53
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 165073312
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid
CID 87839247
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;methanamine;N-methyl-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 158310714
1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 142313807
1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 22568350
CID 171042206
CID 171042206
CID 131864330
CID 131864330
(2,5-dioxo-3-propylpyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
CID 130396572
1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 172972778

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 165024040) is [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate is C=S(=O)(O)C1CC(=O)N(OC(=O)CCCN2C(=O)C=CC2=O)C1=O.
What is the InChIKey of [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is LPIDSGOJVZZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O8S/c1-24(21,22)8-7-11(18)15(13(8)20)23-12(19)3-2-6-14-9(16)4-5-10(14)17/h4-5,8H,1-3,6-7H2,(H,21,22).
What are the key properties of [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 358.33 g/mol, XLogP of -1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 165024040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).