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

C14H13F3N2O2S — CID 19616612

IUPACethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2C)nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c1-3-21-12(20)10-11(14(15,16)17)19-13(22-10)18-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyFPQOGJFFBGMJAN-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.39
Rot. Bonds4

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

ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 19616612) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID19616612
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Nameethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2C)nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c1-3-21-12(20)10-11(14(15,16)17)19-13(22-10)18-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyFPQOGJFFBGMJAN-UHFFFAOYSA-N
XLogP4.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 19616612) is ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccccc2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is FPQOGJFFBGMJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-3-21-12(20)10-11(14(15,16)17)19-13(22-10)18-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19616612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).