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

C23H18N2O6S — CID 45028624

IUPACethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)COc2ccc(/C=C3\Oc4ccccc4C3=O)cc2)n1
InChIInChI=1S/C23H18N2O6S/c1-2-29-22(28)17-13-32-23(24-17)25-20(26)12-30-15-9-7-14(8-10-15)11-19-21(27)16-5-3-4-6-18(16)31-19/h3-11,13H,2,12H2,1H3,(H,24,25,26)/b19-11-
InChIKeyMMWWKLIZGKHFKH-ODLFYWEKSA-N
MW450.47 g/mol
LogP3.95
Rot. Bonds7

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

ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 45028624) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID45028624
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC Nameethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)COc2ccc(/C=C3\Oc4ccccc4C3=O)cc2)n1
InChIInChI=1S/C23H18N2O6S/c1-2-29-22(28)17-13-32-23(24-17)25-20(26)12-30-15-9-7-14(8-10-15)11-19-21(27)16-5-3-4-6-18(16)31-19/h3-11,13H,2,12H2,1H3,(H,24,25,26)/b19-11-
InChIKeyMMWWKLIZGKHFKH-ODLFYWEKSA-N
XLogP3.95
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 2-(benzofuran-2-carboxamido)thiazole-4-carboxylate
CID 2308234
ethyl 2-(4-oxo-4H-chromene-2-carboxamido)thiazole-4-carboxylate
CID 3386436
Ethyl 2-[2-[(4-oxochromene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3548924
N-(4-(4-methoxyphenyl)thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 3397982
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706468
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 2101250
N-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41548926
4-oxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)chromene-2-carboxamide
CID 41588384
N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide
CID 168287757
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2490455
Ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 13177587
N-(4-(((4-fluorobenzyl)thio)methyl)thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 16850176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 45028624) is ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)COc2ccc(/C=C3\Oc4ccccc4C3=O)cc2)n1.
What is the InChIKey of ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is MMWWKLIZGKHFKH-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-2-29-22(28)17-13-32-23(24-17)25-20(26)12-30-15-9-7-14(8-10-15)11-19-21(27)16-5-3-4-6-18(16)31-19/h3-11,13H,2,12H2,1H3,(H,24,25,26)/b19-11-.
What are the key properties of ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45028624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).