ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C14H13F3N2O3S — CID 58496173

IUPACethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3S/c1-3-22-12(20)10-11(14(15,16)17)19-13(23-10)18-8-4-6-9(21-2)7-5-8/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyDBLISJIZOLSHPM-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 58496173) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID58496173
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Nameethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3S/c1-3-22-12(20)10-11(14(15,16)17)19-13(23-10)18-8-4-6-9(21-2)7-5-8/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyDBLISJIZOLSHPM-UHFFFAOYSA-N
XLogP4.09
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 58496173) is ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DBLISJIZOLSHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-3-22-12(20)10-11(14(15,16)17)19-13(23-10)18-8-4-6-9(21-2)7-5-8/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58496173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).