[1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H17FN2O3S2 — CID 168675423

IUPAC[1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCc1nc(CCN2CC(CS(=O)(=O)F)CC2=O)cs1
InChIInChI=1S/C12H17FN2O3S2/c1-2-11-14-10(7-19-11)3-4-15-6-9(5-12(15)16)8-20(13,17)18/h7,9H,2-6,8H2,1H3
InChIKeyAVVKEDRGYVSAMT-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.40
Rot. Bonds6

About [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675423) has the molecular formula C12H17FN2O3S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675423
Molecular FormulaC12H17FN2O3S2
Molecular Weight320.41 g/mol
Exact Mass320.07
IUPAC Name[1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCc1nc(CCN2CC(CS(=O)(=O)F)CC2=O)cs1
InChIInChI=1S/C12H17FN2O3S2/c1-2-11-14-10(7-19-11)3-4-15-6-9(5-12(15)16)8-20(13,17)18/h7,9H,2-6,8H2,1H3
InChIKeyAVVKEDRGYVSAMT-UHFFFAOYSA-N
XLogP1.40
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713827
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669914
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717155
(4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
CID 97284135
[5-oxo-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676693
5-oxo-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 50959352
[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675384
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
(3S)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95138021
[1-[2-(2-hydroxypropylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674730
[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675423) is [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CCc1nc(CCN2CC(CS(=O)(=O)F)CC2=O)cs1.
What is the InChIKey of [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is AVVKEDRGYVSAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S2/c1-2-11-14-10(7-19-11)3-4-15-6-9(5-12(15)16)8-20(13,17)18/h7,9H,2-6,8H2,1H3.
What are the key properties of [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 320.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).