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

C12H15ClF3N3O2S — CID 133371454

IUPACmethyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CCN(CC(F)(F)F)C2)nc1Cl
InChIInChI=1S/C12H15ClF3N3O2S/c1-21-10(20)8-9(13)18-11(22-8)17-4-7-2-3-19(5-7)6-12(14,15)16/h7H,2-6H2,1H3,(H,17,18)
InChIKeyKXYJCRFNFATAFF-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.88
Rot. Bonds5

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

methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133371454) has the molecular formula C12H15ClF3N3O2S and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133371454
Molecular FormulaC12H15ClF3N3O2S
Molecular Weight357.79 g/mol
Exact Mass357.05
IUPAC Namemethyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CCN(CC(F)(F)F)C2)nc1Cl
InChIInChI=1S/C12H15ClF3N3O2S/c1-21-10(20)8-9(13)18-11(22-8)17-4-7-2-3-19(5-7)6-12(14,15)16/h7H,2-6H2,1H3,(H,17,18)
InChIKeyKXYJCRFNFATAFF-UHFFFAOYSA-N
XLogP2.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate (CID 133371454) is methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2CCN(CC(F)(F)F)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is KXYJCRFNFATAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2S/c1-21-10(20)8-9(13)18-11(22-8)17-4-7-2-3-19(5-7)6-12(14,15)16/h7H,2-6H2,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133371454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).