ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C21H19ClN2O4S — CID 27285649

IUPACethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-2-27-21(26)14-3-7-16(8-4-14)23-19(25)11-17-13-29-20(24-17)12-28-18-9-5-15(22)6-10-18/h3-10,13H,2,11-12H2,1H3,(H,23,25)
InChIKeyVLELDRCSELHDNY-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.73
Rot. Bonds8

About ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 27285649) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID27285649
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Nameethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-2-27-21(26)14-3-7-16(8-4-14)23-19(25)11-17-13-29-20(24-17)12-28-18-9-5-15(22)6-10-18/h3-10,13H,2,11-12H2,1H3,(H,23,25)
InChIKeyVLELDRCSELHDNY-UHFFFAOYSA-N
XLogP4.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-propylphenyl)acetamide
CID 18231102
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24524635
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 16601206
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009590
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)acetamide
CID 55448105
N-(4-tert-butylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 50753766
ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 16572452
N-[4-(dimethylamino)phenyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 112500932
N-(3-fluoro-4-methylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 25488180
2-[2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]phenyl]acetamide
CID 55603959
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 17498942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 27285649) is ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is VLELDRCSELHDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-2-27-21(26)14-3-7-16(8-4-14)23-19(25)11-17-13-29-20(24-17)12-28-18-9-5-15(22)6-10-18/h3-10,13H,2,11-12H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 430.91 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27285649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).