(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate

C15H9BrN2O5S — CID 26780410

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN2O5S/c16-11-4-3-9(6-12(11)18(20)21)15(19)22-8-10-7-13(23-17-10)14-2-1-5-24-14/h1-7H,8H2
InChIKeyDXJUJAWGNKPEAC-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.43
Rot. Bonds5

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate (PubChem CID 26780410) has the molecular formula C15H9BrN2O5S and a molecular weight of 409.22 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate
PubChem CID26780410
Molecular FormulaC15H9BrN2O5S
Molecular Weight409.22 g/mol
Exact Mass407.94
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN2O5S/c16-11-4-3-9(6-12(11)18(20)21)15(19)22-8-10-7-13(23-17-10)14-2-1-5-24-14/h1-7H,8H2
InChIKeyDXJUJAWGNKPEAC-UHFFFAOYSA-N
XLogP4.43
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-acetamidobenzoate
CID 8741850
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-propan-2-yloxybenzoate
CID 8751669
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16870213
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate
CID 8975196
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30767092
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
CID 45497902
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
CID 16870087
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16577503

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate (CID 26780410) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate is O=C(OCc1cc(-c2cccs2)on1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate?
The InChIKey is DXJUJAWGNKPEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O5S/c16-11-4-3-9(6-12(11)18(20)21)15(19)22-8-10-7-13(23-17-10)14-2-1-5-24-14/h1-7H,8H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate has a molecular weight of 409.22 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 26780410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).