ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate

C24H20N2O7S — CID 45028677

IUPACethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)COc2cccc(/C=C3\Oc4cc(OC)ccc4C3=O)c2)n1
InChIInChI=1S/C24H20N2O7S/c1-3-31-23(29)18-13-34-24(25-18)26-21(27)12-32-16-6-4-5-14(9-16)10-20-22(28)17-8-7-15(30-2)11-19(17)33-20/h4-11,13H,3,12H2,1-2H3,(H,25,26,27)/b20-10-
InChIKeyDJVGWGCULCEBEF-JMIUGGIZSA-N
MW480.50 g/mol
LogP3.96
Rot. Bonds8

About ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 45028677) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID45028677
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Nameethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)COc2cccc(/C=C3\Oc4cc(OC)ccc4C3=O)c2)n1
InChIInChI=1S/C24H20N2O7S/c1-3-31-23(29)18-13-34-24(25-18)26-21(27)12-32-16-6-4-5-14(9-16)10-20-22(28)17-8-7-15(30-2)11-19(17)33-20/h4-11,13H,3,12H2,1-2H3,(H,25,26,27)/b20-10-
InChIKeyDJVGWGCULCEBEF-JMIUGGIZSA-N
XLogP3.96
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 45028677) is ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)COc2cccc(/C=C3\Oc4cc(OC)ccc4C3=O)c2)n1.
What is the InChIKey of ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DJVGWGCULCEBEF-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H20N2O7S/c1-3-31-23(29)18-13-34-24(25-18)26-21(27)12-32-16-6-4-5-14(9-16)10-20-22(28)17-8-7-15(30-2)11-19(17)33-20/h4-11,13H,3,12H2,1-2H3,(H,25,26,27)/b20-10-.
What are the key properties of ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45028677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).