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

C23H16N2O5S — CID 1316119

IUPAC[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C2=NC(=Cc3cccc(OC(=O)c4cccs4)c3)C(=O)O2)cc1
InChIInChI=1S/C23H16N2O5S/c1-14(26)24-17-9-7-16(8-10-17)21-25-19(22(27)30-21)13-15-4-2-5-18(12-15)29-23(28)20-6-3-11-31-20/h2-13H,1H3,(H,24,26)
InChIKeyCVEVQJHJUVLDLN-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.27
Rot. Bonds5

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

[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1316119) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID1316119
Molecular FormulaC23H16N2O5S
Molecular Weight432.46 g/mol
Exact Mass432.08
IUPAC Name[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C2=NC(=Cc3cccc(OC(=O)c4cccs4)c3)C(=O)O2)cc1
InChIInChI=1S/C23H16N2O5S/c1-14(26)24-17-9-7-16(8-10-17)21-25-19(22(27)30-21)13-15-4-2-5-18(12-15)29-23(28)20-6-3-11-31-20/h2-13H,1H3,(H,24,26)
InChIKeyCVEVQJHJUVLDLN-UHFFFAOYSA-N
XLogP4.27
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 72831194
N-[4-[(4Z)-4-[(3-fluorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508818
N-[4-[(4Z)-4-[(3-bromophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666183
N-[4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]phenyl]acetamide
CID 5390661
N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666449
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
N-[4-[(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508813
[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-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2288697
[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2915550
N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 22302790
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 1316119) is [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is CC(=O)Nc1ccc(C2=NC(=Cc3cccc(OC(=O)c4cccs4)c3)C(=O)O2)cc1.
What is the InChIKey of [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is CVEVQJHJUVLDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S/c1-14(26)24-17-9-7-16(8-10-17)21-25-19(22(27)30-21)13-15-4-2-5-18(12-15)29-23(28)20-6-3-11-31-20/h2-13H,1H3,(H,24,26).
What are the key properties of [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1316119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).