(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

C14H19N3OS2 — CID 141078095

IUPAC(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CN2CC=CC2)N1CCSc1nccs1
InChIInChI=1S/C14H19N3OS2/c18-13-4-3-12(11-16-6-1-2-7-16)17(13)8-10-20-14-15-5-9-19-14/h1-2,5,9,12H,3-4,6-8,10-11H2/t12-/m1/s1
InChIKeyIYHAFZFPOFQWOG-GFCCVEGCSA-N
MW309.46 g/mol
LogP2.10
Rot. Bonds6

About (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 141078095) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID141078095
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CN2CC=CC2)N1CCSc1nccs1
InChIInChI=1S/C14H19N3OS2/c18-13-4-3-12(11-16-6-1-2-7-16)17(13)8-10-20-14-15-5-9-19-14/h1-2,5,9,12H,3-4,6-8,10-11H2/t12-/m1/s1
InChIKeyIYHAFZFPOFQWOG-GFCCVEGCSA-N
XLogP2.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (CID 141078095) is (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CN2CC=CC2)N1CCSc1nccs1.
What is the InChIKey of (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is IYHAFZFPOFQWOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19N3OS2/c18-13-4-3-12(11-16-6-1-2-7-16)17(13)8-10-20-14-15-5-9-19-14/h1-2,5,9,12H,3-4,6-8,10-11H2/t12-/m1/s1.
What are the key properties of (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 309.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 141078095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).