ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate

C16H17F3N2O2S — CID 133387200

IUPACethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1
InChIInChI=1S/C16H17F3N2O2S/c1-3-23-13(22)15(2)6-7-21(9-15)14-20-11-8-10(16(17,18)19)4-5-12(11)24-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyUXLNCVWYYBFXIN-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.09
Rot. Bonds3

About ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate

ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate (PubChem CID 133387200) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
PubChem CID133387200
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Nameethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1
InChIInChI=1S/C16H17F3N2O2S/c1-3-23-13(22)15(2)6-7-21(9-15)14-20-11-8-10(16(17,18)19)4-5-12(11)24-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyUXLNCVWYYBFXIN-UHFFFAOYSA-N
XLogP4.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate (CID 133387200) is ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1.
What is the InChIKey of ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is UXLNCVWYYBFXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-3-23-13(22)15(2)6-7-21(9-15)14-20-11-8-10(16(17,18)19)4-5-12(11)24-14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate?
ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 133387200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).