[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C24H18N2O7S — CID 72831194

IUPAC[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=C2N=C(c3ccc(NC(=O)CO)cc3)OC2=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H18N2O7S/c1-31-19-12-14(4-9-18(19)32-24(30)20-3-2-10-34-20)11-17-23(29)33-22(26-17)15-5-7-16(8-6-15)25-21(28)13-27/h2-12,27H,13H2,1H3,(H,25,28)
InChIKeyQMHTXXWMAOCISI-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.25
Rot. Bonds7

About [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 72831194) has the molecular formula C24H18N2O7S and a molecular weight of 478.48 g/mol. Its IUPAC name is [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID72831194
Molecular FormulaC24H18N2O7S
Molecular Weight478.48 g/mol
Exact Mass478.08
IUPAC Name[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=C2N=C(c3ccc(NC(=O)CO)cc3)OC2=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H18N2O7S/c1-31-19-12-14(4-9-18(19)32-24(30)20-3-2-10-34-20)11-17-23(29)33-22(26-17)15-5-7-16(8-6-15)25-21(28)13-27/h2-12,27H,13H2,1H3,(H,25,28)
InChIKeyQMHTXXWMAOCISI-UHFFFAOYSA-N
XLogP3.25
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;[2-methoxy-4-[(E)-[5-oxo-2-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 160786034
[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1316119
[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide
CID 160669654
N-[4-[(Z)-[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892406
(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid
CID 91061011
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[2-methoxy-4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] benzoate
CID 3513538
N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666666
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 1109259
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 22302790

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 72831194) is [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=C2N=C(c3ccc(NC(=O)CO)cc3)OC2=O)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is QMHTXXWMAOCISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7S/c1-31-19-12-14(4-9-18(19)32-24(30)20-3-2-10-34-20)11-17-23(29)33-22(26-17)15-5-7-16(8-6-15)25-21(28)13-27/h2-12,27H,13H2,1H3,(H,25,28).
What are the key properties of [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 72831194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).