1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone

C12H11F4N3OS — CID 166280856

IUPAC1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone
SMILESO=C(Cc1csc2nccn12)N1C[C@@H](F)C[C@@H]1C(F)(F)F
InChIInChI=1S/C12H11F4N3OS/c13-7-3-9(12(14,15)16)19(5-7)10(20)4-8-6-21-11-17-1-2-18(8)11/h1-2,6-7,9H,3-5H2/t7-,9+/m0/s1
InChIKeyNLFIFYDHZLNTFT-IONNQARKSA-N
MW321.30 g/mol
LogP2.44
Rot. Bonds2

About 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone

1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone (PubChem CID 166280856) has the molecular formula C12H11F4N3OS and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone
PubChem CID166280856
Molecular FormulaC12H11F4N3OS
Molecular Weight321.30 g/mol
Exact Mass321.06
IUPAC Name1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone
SMILESO=C(Cc1csc2nccn12)N1C[C@@H](F)C[C@@H]1C(F)(F)F
InChIInChI=1S/C12H11F4N3OS/c13-7-3-9(12(14,15)16)19(5-7)10(20)4-8-6-21-11-17-1-2-18(8)11/h1-2,6-7,9H,3-5H2/t7-,9+/m0/s1
InChIKeyNLFIFYDHZLNTFT-IONNQARKSA-N
XLogP2.44
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone?
The IUPAC name of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone (CID 166280856) is 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone.
What is the SMILES notation for 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone?
The canonical SMILES for 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone is O=C(Cc1csc2nccn12)N1C[C@@H](F)C[C@@H]1C(F)(F)F.
What is the InChIKey of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone?
The InChIKey is NLFIFYDHZLNTFT-IONNQARKSA-N. The full InChI is InChI=1S/C12H11F4N3OS/c13-7-3-9(12(14,15)16)19(5-7)10(20)4-8-6-21-11-17-1-2-18(8)11/h1-2,6-7,9H,3-5H2/t7-,9+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone?
1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone has a molecular weight of 321.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-3-ylethanone is sourced from PubChem (CID 166280856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).