[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

C55H42N4O14S2 — CID 160786034

About [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

[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 (PubChem CID 160786034) has the molecular formula C55H42N4O14S2 and a molecular weight of 1047.09 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 160786034
• Molecular Formula: C55H42N4O14S2
• Molecular Weight: 1047.09 g/mol
• Exact Mass: 1046.21
• IUPAC Name: [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
• SMILES: COc1cc(/C=C2/N=C(c3ccc(NC(=O)CO)cc3)OC2=O)ccc1OC(=O)c1cccs1.COc1cc(/C=C2/N=C(c3ccc(NC(=O)COCc4ccccc4)cc3)OC2=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C31H24N2O7S.C24H18N2O7S/c1-37-26-17-21(9-14-25(26)39-31(36)27-8-5-15-41-27)16-24-30(35)40-29(33-24)22-10-12-23(13-11-22)32-28(34)19-38-18-20-6-3-2-4-7-20;1-31-19-12-14(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/h2-17H,18-19H2,1H3,(H,32,34);2-12,27H,13H2,1H3,(H,25,28)/b24-16+;17-11+
• InChIKey: SBFIJNXUFGKVSJ-JJIOJMQHSA-N
• XLogP: 8.73
• TPSA: 236.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.09
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1cc(/C=C2/N=C(c3ccc(NC(=O)CO)cc3)OC2=O)ccc1OC(=O)c1cccs1.COc1cc(/C=C2/N=C(c3ccc(NC(=O)COCc4ccccc4)cc3)OC2=O)ccc1OC(=O)c1cccs1.

What is the InChIKey of [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?

The InChIKey is SBFIJNXUFGKVSJ-JJIOJMQHSA-N. The full InChI is InChI=1S/C31H24N2O7S.C24H18N2O7S/c1-37-26-17-21(9-14-25(26)39-31(36)27-8-5-15-41-27)16-24-30(35)40-29(33-24)22-10-12-23(13-11-22)32-28(34)19-38-18-20-6-3-2-4-7-20;1-31-19-12-14(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/h2-17H,18-19H2,1H3,(H,32,34);2-12,27H,13H2,1H3,(H,25,28)/b24-16+;17-11+.

What are the key properties of [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?

[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 has a molecular weight of 1047.09 g/mol, XLogP of 8.73, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 160786034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).