1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone

C10H12F2N2OS — CID 118674852

IUPAC1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2CCC(F)(F)C2)nc1C
InChIInChI=1S/C10H12F2N2OS/c1-6-8(7(2)15)16-9(13-6)14-4-3-10(11,12)5-14/h3-5H2,1-2H3
InChIKeyPMISEVMKKRJTAW-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.50
Rot. Bonds2

About 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 118674852) has the molecular formula C10H12F2N2OS and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID118674852
Molecular FormulaC10H12F2N2OS
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2CCC(F)(F)C2)nc1C
InChIInChI=1S/C10H12F2N2OS/c1-6-8(7(2)15)16-9(13-6)14-4-3-10(11,12)5-14/h3-5H2,1-2H3
InChIKeyPMISEVMKKRJTAW-UHFFFAOYSA-N
XLogP2.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 118674852) is 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N2CCC(F)(F)C2)nc1C.
What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is PMISEVMKKRJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2OS/c1-6-8(7(2)15)16-9(13-6)14-4-3-10(11,12)5-14/h3-5H2,1-2H3.
What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 246.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 118674852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).