ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate

C13H11F3N2O2S — CID 15053540

IUPACethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N2O2S/c1-2-20-11(19)10-7-21-12(18-10)17-9-5-3-4-8(6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,18)
InChIKeyQCWORPWAKUCKSU-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (PubChem CID 15053540) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
PubChem CID15053540
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N2O2S/c1-2-20-11(19)10-7-21-12(18-10)17-9-5-3-4-8(6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,18)
InChIKeyQCWORPWAKUCKSU-UHFFFAOYSA-N
XLogP4.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (CID 15053540) is ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is QCWORPWAKUCKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-2-20-11(19)10-7-21-12(18-10)17-9-5-3-4-8(6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 15053540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).