5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid

C17H10Br2N2O4 — CID 4306298

IUPAC5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(Br)cc2)oc1O
InChIInChI=1S/C17H10Br2N2O4/c18-10-3-1-9(2-4-10)15-21-14(17(24)25-15)8-20-13-6-5-11(19)7-12(13)16(22)23/h1-8,24H,(H,22,23)/b20-8+
InChIKeyAUZOGVOFAXKDAC-DNTJNYDQSA-N
MW466.09 g/mol
LogP5.02
Rot. Bonds4

About 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid

5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid (PubChem CID 4306298) has the molecular formula C17H10Br2N2O4 and a molecular weight of 466.09 g/mol. Its IUPAC name is 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
PubChem CID4306298
Molecular FormulaC17H10Br2N2O4
Molecular Weight466.09 g/mol
Exact Mass463.90
IUPAC Name5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(Br)cc2)oc1O
InChIInChI=1S/C17H10Br2N2O4/c18-10-3-1-9(2-4-10)15-21-14(17(24)25-15)8-20-13-6-5-11(19)7-12(13)16(22)23/h1-8,24H,(H,22,23)/b20-8+
InChIKeyAUZOGVOFAXKDAC-DNTJNYDQSA-N
XLogP5.02
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.09
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4-(phenyliminomethyl)-1,3-oxazol-5-ol
CID 4022557
5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
CID 135546137
2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol
CID 135684440
4-[(4-bromophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 5006778
2-(4-bromophenyl)-4-[(E)-1,3-thiazol-2-yliminomethyl]-1,3-oxazol-5-ol
CID 135614191
4-[(2-bromophenyl)iminomethyl]-2-(4-chlorophenyl)-1,3-oxazol-5-ol
CID 5201918
4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
CID 4277075
4-[(4-methylphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 571303
4-[(2-chlorophenyl)iminomethyl]-2-(4-methylphenyl)-1,3-oxazol-5-ol
CID 4247751
4-[(E)-(4,6-dimethylpyrimidin-2-yl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 135420862
2-(5-chloro-2-methoxyphenyl)-4-[(2,4-dibromophenyl)iminomethyl]-1,3-oxazol-5-ol
CID 4021538
4-[(2-iodophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 4526242

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid (CID 4306298) is 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid is O=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(Br)cc2)oc1O.
What is the InChIKey of 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is AUZOGVOFAXKDAC-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H10Br2N2O4/c18-10-3-1-9(2-4-10)15-21-14(17(24)25-15)8-20-13-6-5-11(19)7-12(13)16(22)23/h1-8,24H,(H,22,23)/b20-8+.
What are the key properties of 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 466.09 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 4306298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).