1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one

C10H10N2OS — CID 122242070

IUPAC1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#Cc1nccs1
InChIInChI=1S/C10H10N2OS/c13-10-4-2-7-12(10)6-1-3-9-11-5-8-14-9/h5,8H,2,4,6-7H2
InChIKeyKLROOAGNVFRUNG-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.12
Rot. Bonds1

About 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one

1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one (PubChem CID 122242070) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one
PubChem CID122242070
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#Cc1nccs1
InChIInChI=1S/C10H10N2OS/c13-10-4-2-7-12(10)6-1-3-9-11-5-8-14-9/h5,8H,2,4,6-7H2
InChIKeyKLROOAGNVFRUNG-UHFFFAOYSA-N
XLogP1.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one (CID 122242070) is 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one is O=C1CCCN1CC#Cc1nccs1.
What is the InChIKey of 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one?
The InChIKey is KLROOAGNVFRUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c13-10-4-2-7-12(10)6-1-3-9-11-5-8-14-9/h5,8H,2,4,6-7H2.
What are the key properties of 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one?
1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one has a molecular weight of 206.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 122242070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).