4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile

C17H17N3O3S — CID 86265707

IUPAC4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(N3C(=O)CSC3=O)C2)cc1
InChIInChI=1S/C17H17N3O3S/c18-9-13-3-1-12(2-4-13)5-6-15(21)19-8-7-14(10-19)20-16(22)11-24-17(20)23/h1-4,14H,5-8,10-11H2
InChIKeyRBYQDQFOELVHRY-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.79
Rot. Bonds4

About 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 86265707) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID86265707
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(N3C(=O)CSC3=O)C2)cc1
InChIInChI=1S/C17H17N3O3S/c18-9-13-3-1-12(2-4-13)5-6-15(21)19-8-7-14(10-19)20-16(22)11-24-17(20)23/h1-4,14H,5-8,10-11H2
InChIKeyRBYQDQFOELVHRY-UHFFFAOYSA-N
XLogP1.79
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155129
4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile
CID 126853334
4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile
CID 121190003
3-[1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159818
3-[(3S)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99878132
4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
CID 86264513
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 86265737
4-[3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]benzonitrile
CID 134044332
N-[4-[(3R)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 99991762
(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide
CID 100728995
4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 95734419

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile (CID 86265707) is 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCC(N3C(=O)CSC3=O)C2)cc1.
What is the InChIKey of 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is RBYQDQFOELVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c18-9-13-3-1-12(2-4-13)5-6-15(21)19-8-7-14(10-19)20-16(22)11-24-17(20)23/h1-4,14H,5-8,10-11H2.
What are the key properties of 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 343.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 86265707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).