ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate

C18H12F4N2O2S — CID 22049705

IUPACethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1cc(-c2csc(-c3cnccc3C(F)(F)F)n2)ccc1F
InChIInChI=1S/C18H12F4N2O2S/c1-2-26-17(25)11-7-10(3-4-14(11)19)15-9-27-16(24-15)12-8-23-6-5-13(12)18(20,21)22/h3-9H,2H2,1H3
InChIKeyNHZOLNDBPMITAI-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.21
Rot. Bonds4

About ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate

ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate (PubChem CID 22049705) has the molecular formula C18H12F4N2O2S and a molecular weight of 396.37 g/mol. Its IUPAC name is ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate
PubChem CID22049705
Molecular FormulaC18H12F4N2O2S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Nameethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1cc(-c2csc(-c3cnccc3C(F)(F)F)n2)ccc1F
InChIInChI=1S/C18H12F4N2O2S/c1-2-26-17(25)11-7-10(3-4-14(11)19)15-9-27-16(24-15)12-8-23-6-5-13(12)18(20,21)22/h3-9H,2H2,1H3
InChIKeyNHZOLNDBPMITAI-UHFFFAOYSA-N
XLogP5.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate (CID 22049705) is ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1cc(-c2csc(-c3cnccc3C(F)(F)F)n2)ccc1F.
What is the InChIKey of ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is NHZOLNDBPMITAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2S/c1-2-26-17(25)11-7-10(3-4-14(11)19)15-9-27-16(24-15)12-8-23-6-5-13(12)18(20,21)22/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate?
ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 396.37 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 22049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).