2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide

C21H14BrN3O5 — CID 44723070

IUPAC2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Br)cc1-c1ccno1)N/N=C/c1coc2ccccc2c1=O
InChIInChI=1S/C21H14BrN3O5/c22-14-5-6-18(16(9-14)19-7-8-24-30-19)29-12-20(26)25-23-10-13-11-28-17-4-2-1-3-15(17)21(13)27/h1-11H,12H2,(H,25,26)/b23-10+
InChIKeySZKCPZSLTHDOCF-AUEPDCJTSA-N
MW468.26 g/mol
LogP3.74
Rot. Bonds6

About 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide

2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide (PubChem CID 44723070) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
PubChem CID44723070
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC Name2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Br)cc1-c1ccno1)N/N=C/c1coc2ccccc2c1=O
InChIInChI=1S/C21H14BrN3O5/c22-14-5-6-18(16(9-14)19-7-8-24-30-19)29-12-20(26)25-23-10-13-11-28-17-4-2-1-3-15(17)21(13)27/h1-11H,12H2,(H,25,26)/b23-10+
InChIKeySZKCPZSLTHDOCF-AUEPDCJTSA-N
XLogP3.74
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722794
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722797
N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide
CID 1022244
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44727158
N-[(E)-benzylideneamino]-2-[2-(1,2-oxazol-5-yl)phenoxy]acetamide
CID 44722987
2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 44723126
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
CID 175293319
N-[(E)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]-2-[4-fluoro-2-(1,2-oxazol-5-yl)phenoxy]acetamide
CID 44723145
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 999899
N-[(E)-benzylideneamino]-2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722971

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide (CID 44723070) is 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide is O=C(COc1ccc(Br)cc1-c1ccno1)N/N=C/c1coc2ccccc2c1=O.
What is the InChIKey of 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?
The InChIKey is SZKCPZSLTHDOCF-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c22-14-5-6-18(16(9-14)19-7-8-24-30-19)29-12-20(26)25-23-10-13-11-28-17-4-2-1-3-15(17)21(13)27/h1-11H,12H2,(H,25,26)/b23-10+.
What are the key properties of 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?
2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide has a molecular weight of 468.26 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 44723070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).