4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane

C12H16F2N2O3S — CID 145391647

IUPAC4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane
SMILESCC.C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)O)n1
InChIInChI=1S/C10H10F2N2O3S.C2H6/c1-5-2-10(11,12)4-14(5)8(15)6-3-18-7(13-6)9(16)17;1-2/h3,5H,2,4H2,1H3,(H,16,17);1-2H3/t5-;/m0./s1
InChIKeyIAXAZMYXMREVGH-JEDNCBNOSA-N
MW306.33 g/mol
LogP2.74
Rot. Bonds2

About 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane

4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane (PubChem CID 145391647) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane
PubChem CID145391647
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane
SMILESCC.C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)O)n1
InChIInChI=1S/C10H10F2N2O3S.C2H6/c1-5-2-10(11,12)4-14(5)8(15)6-3-18-7(13-6)9(16)17;1-2/h3,5H,2,4H2,1H3,(H,16,17);1-2H3/t5-;/m0./s1
InChIKeyIAXAZMYXMREVGH-JEDNCBNOSA-N
XLogP2.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-carboxylic acid;ethane?
The IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane (CID 145391647) is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane?
The canonical SMILES for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane is CC.C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane?
The InChIKey is IAXAZMYXMREVGH-JEDNCBNOSA-N. The full InChI is InChI=1S/C10H10F2N2O3S.C2H6/c1-5-2-10(11,12)4-14(5)8(15)6-3-18-7(13-6)9(16)17;1-2/h3,5H,2,4H2,1H3,(H,16,17);1-2H3/t5-;/m0./s1.
What are the key properties of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane?
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane has a molecular weight of 306.33 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 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-carboxylic acid;ethane is sourced from PubChem (CID 145391647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).