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

C15H15FN2O3S — CID 2416631

IUPACethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate
SMILES[H]/N=c1\sc(C(=O)OCC)c(C)n1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O3S/c1-3-21-14(20)13-9(2)18(15(17)22-13)8-12(19)10-4-6-11(16)7-5-10/h4-7,17H,3,8H2,1-2H3/b17-15-
InChIKeyGCFRHRLUFSSQKA-ICFOKQHNSA-N
MW322.36 g/mol
LogP2.54
Rot. Bonds5

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

ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2416631) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2416631
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Nameethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate
SMILES[H]/N=c1\sc(C(=O)OCC)c(C)n1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O3S/c1-3-21-14(20)13-9(2)18(15(17)22-13)8-12(19)10-4-6-11(16)7-5-10/h4-7,17H,3,8H2,1-2H3/b17-15-
InChIKeyGCFRHRLUFSSQKA-ICFOKQHNSA-N
XLogP2.54
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate (CID 2416631) is ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate is [H]/N=c1\sc(C(=O)OCC)c(C)n1CC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GCFRHRLUFSSQKA-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-3-21-14(20)13-9(2)18(15(17)22-13)8-12(19)10-4-6-11(16)7-5-10/h4-7,17H,3,8H2,1-2H3/b17-15-.
What are the key properties of ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-2-imino-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2416631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).