[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C16H12F3N3O3S — CID 8817321

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESC[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3N3O3S/c1-8(15(24)21-11-3-2-10(17)13(18)14(11)19)25-12(23)6-9-7-22-4-5-26-16(22)20-9/h2-5,7-8H,6H2,1H3,(H,21,24)/t8-/m0/s1
InChIKeyONZJUNOHSMOZBU-QMMMGPOBSA-N
MW383.35 g/mol
LogP2.93
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 8817321) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID8817321
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESC[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3N3O3S/c1-8(15(24)21-11-3-2-10(17)13(18)14(11)19)25-12(23)6-9-7-22-4-5-26-16(22)20-9/h2-5,7-8H,6H2,1H3,(H,21,24)/t8-/m0/s1
InChIKeyONZJUNOHSMOZBU-QMMMGPOBSA-N
XLogP2.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 8817321) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is C[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is ONZJUNOHSMOZBU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-8(15(24)21-11-3-2-10(17)13(18)14(11)19)25-12(23)6-9-7-22-4-5-26-16(22)20-9/h2-5,7-8H,6H2,1H3,(H,21,24)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 383.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 8817321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).