methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate

C11H11ClF3N3O3S — CID 133311149

IUPACmethyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCN(CC(F)(F)F)C2=O)nc1Cl
InChIInChI=1S/C11H11ClF3N3O3S/c1-21-9(20)6-7(12)17-10(22-6)16-5-2-3-18(8(5)19)4-11(13,14)15/h5H,2-4H2,1H3,(H,16,17)
InChIKeyVAFJTZVYYLASMT-UHFFFAOYSA-N
MW357.74 g/mol
LogP2.16
Rot. Bonds4

About methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 133311149) has the molecular formula C11H11ClF3N3O3S and a molecular weight of 357.74 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID133311149
Molecular FormulaC11H11ClF3N3O3S
Molecular Weight357.74 g/mol
Exact Mass357.02
IUPAC Namemethyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCN(CC(F)(F)F)C2=O)nc1Cl
InChIInChI=1S/C11H11ClF3N3O3S/c1-21-9(20)6-7(12)17-10(22-6)16-5-2-3-18(8(5)19)4-11(13,14)15/h5H,2-4H2,1H3,(H,16,17)
InChIKeyVAFJTZVYYLASMT-UHFFFAOYSA-N
XLogP2.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.74
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate (CID 133311149) is methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCN(CC(F)(F)F)C2=O)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VAFJTZVYYLASMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O3S/c1-21-9(20)6-7(12)17-10(22-6)16-5-2-3-18(8(5)19)4-11(13,14)15/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 357.74 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133311149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).