ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate

C17H18BrN3O5 — CID 177429263

IUPACethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)/C(=N\Nc1ccc(Br)cc1)c1onc(C)c1C(=O)OCC
InChIInChI=1S/C17H18BrN3O5/c1-4-24-16(22)13-10(3)21-26-15(13)14(17(23)25-5-2)20-19-12-8-6-11(18)7-9-12/h6-9,19H,4-5H2,1-3H3/b20-14-
InChIKeyKTAUENHHAWVZBN-ZHZULCJRSA-N
MW424.25 g/mol
LogP3.30
Rot. Bonds7

About ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate

ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 177429263) has the molecular formula C17H18BrN3O5 and a molecular weight of 424.25 g/mol. Its IUPAC name is ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID177429263
Molecular FormulaC17H18BrN3O5
Molecular Weight424.25 g/mol
Exact Mass423.04
IUPAC Nameethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)/C(=N\Nc1ccc(Br)cc1)c1onc(C)c1C(=O)OCC
InChIInChI=1S/C17H18BrN3O5/c1-4-24-16(22)13-10(3)21-26-15(13)14(17(23)25-5-2)20-19-12-8-6-11(18)7-9-12/h6-9,19H,4-5H2,1-3H3/b20-14-
InChIKeyKTAUENHHAWVZBN-ZHZULCJRSA-N
XLogP3.30
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 15692965
ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 155559620
ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
CID 6825854
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
CID 6024677
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
N-(4-bromophenyl)-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112760658
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
ethyl 5-(4-methoxyanilino)-3-methyl-1,2-oxazole-4-carboxylate
CID 44522768
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722003
ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
N-(4-bromophenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 770330
ethyl 5-[(E)-hydrazinylidenemethyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 14669023

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate (CID 177429263) is ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)/C(=N\Nc1ccc(Br)cc1)c1onc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is KTAUENHHAWVZBN-ZHZULCJRSA-N. The full InChI is InChI=1S/C17H18BrN3O5/c1-4-24-16(22)13-10(3)21-26-15(13)14(17(23)25-5-2)20-19-12-8-6-11(18)7-9-12/h6-9,19H,4-5H2,1-3H3/b20-14-.
What are the key properties of ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 424.25 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 177429263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).