ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C23H18ClNO5S — CID 16560657

IUPACethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)Cc1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H18ClNO5S/c1-2-28-23(27)21-18(17-8-3-4-9-19(17)30-21)12-29-20(26)11-16-13-31-22(25-16)14-6-5-7-15(24)10-14/h3-10,13H,2,11-12H2,1H3
InChIKeyJADUXCHSDYZOND-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.67
Rot. Bonds7

About ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 16560657) has the molecular formula C23H18ClNO5S and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID16560657
Molecular FormulaC23H18ClNO5S
Molecular Weight455.92 g/mol
Exact Mass455.06
IUPAC Nameethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)Cc1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H18ClNO5S/c1-2-28-23(27)21-18(17-8-3-4-9-19(17)30-21)12-29-20(26)11-16-13-31-22(25-16)14-6-5-7-15(24)10-14/h3-10,13H,2,11-12H2,1H3
InChIKeyJADUXCHSDYZOND-UHFFFAOYSA-N
XLogP5.67
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)methyl 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 16601599
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 55999734
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium
CID 9307443
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18279947
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
ethyl 2-[2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 46416086
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 16560657) is ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)Cc1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is JADUXCHSDYZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5S/c1-2-28-23(27)21-18(17-8-3-4-9-19(17)30-21)12-29-20(26)11-16-13-31-22(25-16)14-6-5-7-15(24)10-14/h3-10,13H,2,11-12H2,1H3.
What are the key properties of ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16560657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).