[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate

C19H15F2NO2S — CID 40747613

IUPAC[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
SMILESCCc1ccc(-c2nc(COC(=O)c3c(F)cccc3F)cs2)cc1
InChIInChI=1S/C19H15F2NO2S/c1-2-12-6-8-13(9-7-12)18-22-14(11-25-18)10-24-19(23)17-15(20)4-3-5-16(17)21/h3-9,11H,2,10H2,1H3
InChIKeyYQXPGXDOKJPHRK-UHFFFAOYSA-N
MW359.40 g/mol
LogP5.01
Rot. Bonds5

About [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate

[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate (PubChem CID 40747613) has the molecular formula C19H15F2NO2S and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
PubChem CID40747613
Molecular FormulaC19H15F2NO2S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
SMILESCCc1ccc(-c2nc(COC(=O)c3c(F)cccc3F)cs2)cc1
InChIInChI=1S/C19H15F2NO2S/c1-2-12-6-8-13(9-7-12)18-22-14(11-25-18)10-24-19(23)17-15(20)4-3-5-16(17)21/h3-9,11H,2,10H2,1H3
InChIKeyYQXPGXDOKJPHRK-UHFFFAOYSA-N
XLogP5.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40746831
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8626275
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
CID 9455557
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate (CID 40747613) is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The canonical SMILES for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate is CCc1ccc(-c2nc(COC(=O)c3c(F)cccc3F)cs2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The InChIKey is YQXPGXDOKJPHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO2S/c1-2-12-6-8-13(9-7-12)18-22-14(11-25-18)10-24-19(23)17-15(20)4-3-5-16(17)21/h3-9,11H,2,10H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate has a molecular weight of 359.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate is sourced from PubChem (CID 40747613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).