methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate

C11H7BrN2O5S — CID 71055324

IUPACmethyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1ocnc1Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrN2O5S/c1-18-11(15)9-10(13-5-19-9)20-8-3-2-6(12)4-7(8)14(16)17/h2-5H,1H3
InChIKeySNEWJUZMIXSDEN-UHFFFAOYSA-N
MW359.16 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate

methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate (PubChem CID 71055324) has the molecular formula C11H7BrN2O5S and a molecular weight of 359.16 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate
PubChem CID71055324
Molecular FormulaC11H7BrN2O5S
Molecular Weight359.16 g/mol
Exact Mass357.93
IUPAC Namemethyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1ocnc1Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrN2O5S/c1-18-11(15)9-10(13-5-19-9)20-8-3-2-6(12)4-7(8)14(16)17/h2-5H,1H3
InChIKeySNEWJUZMIXSDEN-UHFFFAOYSA-N
XLogP3.28
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.28
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

methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 726085
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine
CID 823157
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
ethyl 5-(5-bromo-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700471
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate
CID 66608182
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate (CID 71055324) is methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate is COC(=O)c1ocnc1Sc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate?
The InChIKey is SNEWJUZMIXSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O5S/c1-18-11(15)9-10(13-5-19-9)20-8-3-2-6(12)4-7(8)14(16)17/h2-5H,1H3.
What are the key properties of methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate?
methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate has a molecular weight of 359.16 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 71055324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).