ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate

C15H17N3O5S — CID 46229334

IUPACethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1/C(C)=N/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17N3O5S/c1-4-22-15(19)14-13(11(3)23-17-14)10(2)16-18-24(20,21)12-8-6-5-7-9-12/h5-9,18H,4H2,1-3H3/b16-10+
InChIKeyMVTXUJNRRPINJH-MHWRWJLKSA-N
MW351.38 g/mol
LogP1.86
Rot. Bonds6

About ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 46229334) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID46229334
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Nameethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1/C(C)=N/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17N3O5S/c1-4-22-15(19)14-13(11(3)23-17-14)10(2)16-18-24(20,21)12-8-6-5-7-9-12/h5-9,18H,4H2,1-3H3/b16-10+
InChIKeyMVTXUJNRRPINJH-MHWRWJLKSA-N
XLogP1.86
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 46229334) is ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1/C(C)=N/NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is MVTXUJNRRPINJH-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-4-22-15(19)14-13(11(3)23-17-14)10(2)16-18-24(20,21)12-8-6-5-7-9-12/h5-9,18H,4H2,1-3H3/b16-10+.
What are the key properties of ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 46229334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).