ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate

C15H17FN2O2S — CID 116526620

IUPACethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(C)c2ccc(F)cc2)sc1C
InChIInChI=1S/C15H17FN2O2S/c1-4-20-14(19)13-10(3)21-15(18-13)17-9(2)11-5-7-12(16)8-6-11/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyYXMNSWFRVHSMPR-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526620) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526620
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Nameethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(C)c2ccc(F)cc2)sc1C
InChIInChI=1S/C15H17FN2O2S/c1-4-20-14(19)13-10(3)21-15(18-13)17-9(2)11-5-7-12(16)8-6-11/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyYXMNSWFRVHSMPR-UHFFFAOYSA-N
XLogP3.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-2-(1-pyridin-3-ylethylamino)-1,3-thiazole-4-carboxylate
CID 116526509
ethyl 2-[(1-amino-1-oxopropan-2-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526523
ethyl 5-methyl-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 116527076
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527146
ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526761
ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443
ethyl 2-[1-(diethylamino)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526669
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527053
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133
ethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 116526375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 116526620) is ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NC(C)c2ccc(F)cc2)sc1C.
What is the InChIKey of ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is YXMNSWFRVHSMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-4-20-14(19)13-10(3)21-15(18-13)17-9(2)11-5-7-12(16)8-6-11/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).