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

C19H21FN2O3S — CID 55473158

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C19H21FN2O3S/c1-5-22(10-12(2)3)16(23)11-25-19(24)17-13(4)21-18(26-17)14-6-8-15(20)9-7-14/h6-9H,2,5,10-11H2,1,3-4H3
InChIKeyHDMGZTOCRZNTGC-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.84
Rot. Bonds7

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

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55473158) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55473158
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C19H21FN2O3S/c1-5-22(10-12(2)3)16(23)11-25-19(24)17-13(4)21-18(26-17)14-6-8-15(20)9-7-14/h6-9H,2,5,10-11H2,1,3-4H3
InChIKeyHDMGZTOCRZNTGC-UHFFFAOYSA-N
XLogP3.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55473158) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)c1sc(-c2ccc(F)cc2)nc1C.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HDMGZTOCRZNTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-5-22(10-12(2)3)16(23)11-25-19(24)17-13(4)21-18(26-17)14-6-8-15(20)9-7-14/h6-9H,2,5,10-11H2,1,3-4H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).