[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate

C13H11IN2O4 — CID 5149355

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2I)no1
InChIInChI=1S/C13H11IN2O4/c1-8-6-11(16-20-8)15-12(17)7-19-13(18)9-4-2-3-5-10(9)14/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyJGPOOHYPBNJTJD-UHFFFAOYSA-N
MW386.15 g/mol
LogP2.38
Rot. Bonds4

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate (PubChem CID 5149355) has the molecular formula C13H11IN2O4 and a molecular weight of 386.15 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
PubChem CID5149355
Molecular FormulaC13H11IN2O4
Molecular Weight386.15 g/mol
Exact Mass385.98
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2I)no1
InChIInChI=1S/C13H11IN2O4/c1-8-6-11(16-20-8)15-12(17)7-19-13(18)9-4-2-3-5-10(9)14/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyJGPOOHYPBNJTJD-UHFFFAOYSA-N
XLogP2.38
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] quinoxaline-5-carboxylate
CID 23971613
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 18197384
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816511
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561076
[2-(methylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509553
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625138
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 17393371
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536906
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825162

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate (CID 5149355) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2I)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate?
The InChIKey is JGPOOHYPBNJTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4/c1-8-6-11(16-20-8)15-12(17)7-19-13(18)9-4-2-3-5-10(9)14/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate has a molecular weight of 386.15 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 5149355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).