4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde

C10H10F2N2O2S — CID 121307730

IUPAC4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C=O)n1
InChIInChI=1S/C10H10F2N2O2S/c1-6-2-10(11,12)5-14(6)9(16)7-4-17-8(3-15)13-7/h3-4,6H,2,5H2,1H3/t6-/m0/s1
InChIKeyVKAHUQNOEIFLFH-LURJTMIESA-N
MW260.26 g/mol
LogP1.83
Rot. Bonds2

About 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde

4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde (PubChem CID 121307730) has the molecular formula C10H10F2N2O2S and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde
PubChem CID121307730
Molecular FormulaC10H10F2N2O2S
Molecular Weight260.26 g/mol
Exact Mass260.04
IUPAC Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C=O)n1
InChIInChI=1S/C10H10F2N2O2S/c1-6-2-10(11,12)5-14(6)9(16)7-4-17-8(3-15)13-7/h3-4,6H,2,5H2,1H3/t6-/m0/s1
InChIKeyVKAHUQNOEIFLFH-LURJTMIESA-N
XLogP1.83
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde (CID 121307730) is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde is C[C@H]1CC(F)(F)CN1C(=O)c1csc(C=O)n1.
What is the InChIKey of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde?
The InChIKey is VKAHUQNOEIFLFH-LURJTMIESA-N. The full InChI is InChI=1S/C10H10F2N2O2S/c1-6-2-10(11,12)5-14(6)9(16)7-4-17-8(3-15)13-7/h3-4,6H,2,5H2,1H3/t6-/m0/s1.
What are the key properties of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde?
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde has a molecular weight of 260.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 121307730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).