ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate

C26H23ClN2O5S — CID 58539437

IUPACethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C26H23ClN2O5S/c1-4-32-26(31)22-14-35-25(28-22)18-11-9-17(10-12-18)24-20(15(2)29-34-24)13-23(30)33-16(3)19-7-5-6-8-21(19)27/h5-12,14,16H,4,13H2,1-3H3
InChIKeyJYFGGHUULRRVKX-UHFFFAOYSA-N
MW511.00 g/mol
LogP6.45
Rot. Bonds8

About ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 58539437) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID58539437
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Nameethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C26H23ClN2O5S/c1-4-32-26(31)22-14-35-25(28-22)18-11-9-17(10-12-18)24-20(15(2)29-34-24)13-23(30)33-16(3)19-7-5-6-8-21(19)27/h5-12,14,16H,4,13H2,1-3H3
InChIKeyJYFGGHUULRRVKX-UHFFFAOYSA-N
XLogP6.45
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate (CID 58539437) is ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)n1.
What is the InChIKey of ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JYFGGHUULRRVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-4-32-26(31)22-14-35-25(28-22)18-11-9-17(10-12-18)24-20(15(2)29-34-24)13-23(30)33-16(3)19-7-5-6-8-21(19)27/h5-12,14,16H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 511.00 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58539437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).