ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate

C14H14F2N2O2S — CID 116527053

IUPACethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2c(F)ccc(C)c2F)sc1C
InChIInChI=1S/C14H14F2N2O2S/c1-4-20-13(19)11-8(3)21-14(17-11)18-12-9(15)6-5-7(2)10(12)16/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyLRJQJEHJYDAGPH-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116527053) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116527053
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Nameethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2c(F)ccc(C)c2F)sc1C
InChIInChI=1S/C14H14F2N2O2S/c1-4-20-13(19)11-8(3)21-14(17-11)18-12-9(15)6-5-7(2)10(12)16/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyLRJQJEHJYDAGPH-UHFFFAOYSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
ethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 116526375
ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526915
ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527150
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133
ethyl 2-(2,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526403
ethyl 2-[(3,4-difluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526631
ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526620
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
ethyl 2-[1-(diethylamino)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526669
ethyl 2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 116527053) is ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Nc2c(F)ccc(C)c2F)sc1C.
What is the InChIKey of ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is LRJQJEHJYDAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-4-20-13(19)11-8(3)21-14(17-11)18-12-9(15)6-5-7(2)10(12)16/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116527053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).