(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

C18H16N2O5S — CID 174991174

IUPAC(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccccc1N1C(=O)C=CC1=O)ON1C(=O)CCC1=S
InChIInChI=1S/C18H16N2O5S/c21-14-8-9-15(22)19(14)13-6-2-1-4-12(13)5-3-7-18(24)25-20-16(23)10-11-17(20)26/h1-2,4,6,8-9H,3,5,7,10-11H2
InChIKeyPBPQWFKKQSHRRX-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.85
Rot. Bonds6

About (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (PubChem CID 174991174) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Name(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
PubChem CID174991174
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccccc1N1C(=O)C=CC1=O)ON1C(=O)CCC1=S
InChIInChI=1S/C18H16N2O5S/c21-14-8-9-15(22)19(14)13-6-2-1-4-12(13)5-3-7-18(24)25-20-16(23)10-11-17(20)26/h1-2,4,6,8-9H,3,5,7,10-11H2
InChIKeyPBPQWFKKQSHRRX-UHFFFAOYSA-N
XLogP1.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Succinimidyl 4-(4-maleimidophenyl)butyrate
CID 100681
Sulphosuccinimidyl 4-(4-maleimidophenyl)butyrate
CID 10274690
Succinimidyl 4-(maleimidophenyl)butyrate
CID 18407528
Sulfo-SMPB (sodium)
CID 118855953
Sulphosuccinimidyl 4-(4-maleimidophenyl)butyrate, sodium salt
CID 168012306
2,5-Dioxopyrrolidin-1-yl 2-(4-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)phenyl)acetate
CID 13421299
(2,5-Dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrol-1-yl)phenyl]acetate
CID 13421300
(2,5-Dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)phenyl]acetate
CID 13421301
1-[4-[4-(2,5-Dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
CID 19033887
1-[4-[2-(2,5-Dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 19347768
(2,5-Dioxopyrrolidin-1-yl) 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoate
CID 20700627
4-[2-(2,5-Dioxopyrrol-1-yl)phenyl]butanoic acid
CID 21475570

Frequently Asked Questions

What is the IUPAC name of (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The IUPAC name of (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (CID 174991174) is (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.
What is the SMILES notation for (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The canonical SMILES for (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is O=C(CCCc1ccccc1N1C(=O)C=CC1=O)ON1C(=O)CCC1=S.
What is the InChIKey of (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The InChIKey is PBPQWFKKQSHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-14-8-9-15(22)19(14)13-6-2-1-4-12(13)5-3-7-18(24)25-20-16(23)10-11-17(20)26/h1-2,4,6,8-9H,3,5,7,10-11H2.
What are the key properties of (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate has a molecular weight of 372.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is sourced from PubChem (CID 174991174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).