[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate

C26H21NO5S — CID 31274979

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCOc1cccc(-c2nc(COC(=O)Cc3coc4ccc5ccccc5c34)cs2)c1OC
InChIInChI=1S/C26H21NO5S/c1-29-22-9-5-8-20(25(22)30-2)26-27-18(15-33-26)14-32-23(28)12-17-13-31-21-11-10-16-6-3-4-7-19(16)24(17)21/h3-11,13,15H,12,14H2,1-2H3
InChIKeyUOMPFFWKZMMZIS-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.01
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 31274979) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID31274979
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCOc1cccc(-c2nc(COC(=O)Cc3coc4ccc5ccccc5c34)cs2)c1OC
InChIInChI=1S/C26H21NO5S/c1-29-22-9-5-8-20(25(22)30-2)26-27-18(15-33-26)14-32-23(28)12-17-13-31-21-11-10-16-6-3-4-7-19(16)24(17)21/h3-11,13,15H,12,14H2,1-2H3
InChIKeyUOMPFFWKZMMZIS-UHFFFAOYSA-N
XLogP6.01
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1H-indol-3-yl)acetate
CID 7666371
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 8611711
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 31273909
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901659
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885967
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27202394
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate
CID 31272021
methyl 4-[(2-benzo[e][1]benzofuran-1-ylacetyl)oxymethyl]benzoate
CID 7901833

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate (CID 31274979) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate is COc1cccc(-c2nc(COC(=O)Cc3coc4ccc5ccccc5c34)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is UOMPFFWKZMMZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-29-22-9-5-8-20(25(22)30-2)26-27-18(15-33-26)14-32-23(28)12-17-13-31-21-11-10-16-6-3-4-7-19(16)24(17)21/h3-11,13,15H,12,14H2,1-2H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 459.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 31274979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).