1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

C11H14N2OS — CID 123326617

IUPAC1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1nc(C)cs1
InChIInChI=1S/C11H14N2OS/c1-3-10(14)13-6-4-5-9(13)11-12-8(2)7-15-11/h3,7,9H,1,4-6H2,2H3
InChIKeyPWZNXNYOXSFOPA-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.30
Rot. Bonds2

About 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 123326617) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID123326617
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1nc(C)cs1
InChIInChI=1S/C11H14N2OS/c1-3-10(14)13-6-4-5-9(13)11-12-8(2)7-15-11/h3,7,9H,1,4-6H2,2H3
InChIKeyPWZNXNYOXSFOPA-UHFFFAOYSA-N
XLogP2.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 123326617) is 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1nc(C)cs1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PWZNXNYOXSFOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-3-10(14)13-6-4-5-9(13)11-12-8(2)7-15-11/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 222.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123326617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).