[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone

C13H16F2N2O2S — CID 163823506

IUPAC[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone
SMILESC=C(OCC)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)cs1
InChIInChI=1S/C13H16F2N2O2S/c1-4-19-9(3)11-16-10(6-20-11)12(18)17-7-13(14,15)5-8(17)2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyNXKXUVXLFXHCJS-QMMMGPOBSA-N
MW302.35 g/mol
LogP3.02
Rot. Bonds4

About [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone

[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 163823506) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone
PubChem CID163823506
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone
SMILESC=C(OCC)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)cs1
InChIInChI=1S/C13H16F2N2O2S/c1-4-19-9(3)11-16-10(6-20-11)12(18)17-7-13(14,15)5-8(17)2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyNXKXUVXLFXHCJS-QMMMGPOBSA-N
XLogP3.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone (CID 163823506) is [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone is C=C(OCC)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)cs1.
What is the InChIKey of [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is NXKXUVXLFXHCJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-4-19-9(3)11-16-10(6-20-11)12(18)17-7-13(14,15)5-8(17)2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 302.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 163823506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).