(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate

C22H21NO3S — CID 55541281

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCCc1nc(COC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C22H21NO3S/c1-2-21-23-19(15-27-21)14-26-22(25)13-12-20(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,2,12-14H2,1H3
InChIKeyWHRRXXFEMUJNBM-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.08
Rot. Bonds8

About (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate

(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 55541281) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID55541281
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCCc1nc(COC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C22H21NO3S/c1-2-21-23-19(15-27-21)14-26-22(25)13-12-20(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,2,12-14H2,1H3
InChIKeyWHRRXXFEMUJNBM-UHFFFAOYSA-N
XLogP5.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 3-phenylmethoxypropanoate
CID 60541301
(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate
CID 78842387
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
(2-ethyl-1,3-thiazol-4-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 18165648
(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
CID 78842414
(2-ethyl-1,3-thiazol-4-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 18165685
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
2-(4-ethyl-1,3-thiazol-2-yl)-1-phenylethanone
CID 63199105
trimethylsilyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 91727584
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
2-fluorobutyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 121368180

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate (CID 55541281) is (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate is CCc1nc(COC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is WHRRXXFEMUJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-2-21-23-19(15-27-21)14-26-22(25)13-12-20(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,2,12-14H2,1H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 379.48 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 55541281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).