ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C14H10F3N3O2S — CID 11841842

IUPACethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-2-22-12(21)8-7-18-20(11(8)14(15,16)17)13-19-9-5-3-4-6-10(9)23-13/h3-7H,2H2,1H3
InChIKeyWTYGJKSPXDXZKL-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.68
Rot. Bonds3

About ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 11841842) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID11841842
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-2-22-12(21)8-7-18-20(11(8)14(15,16)17)13-19-9-5-3-4-6-10(9)23-13/h3-7H,2H2,1H3
InChIKeyWTYGJKSPXDXZKL-UHFFFAOYSA-N
XLogP3.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 11841842) is ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WTYGJKSPXDXZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-2-22-12(21)8-7-18-20(11(8)14(15,16)17)13-19-9-5-3-4-6-10(9)23-13/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 11841842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).