2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate

C18H21IN2O7S — CID 70117251

IUPAC2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate
SMILESCC(=O)OCCOC(=O)c1noc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I
InChIInChI=1S/C18H21IN2O7S/c1-11(22)26-9-10-27-17(23)15-14(19)16(28-20-15)21-29(24,25)13-7-5-12(6-8-13)18(2,3)4/h5-8,21H,9-10H2,1-4H3
InChIKeyCFMYSBKAOAHRME-UHFFFAOYSA-N
MW536.34 g/mol
LogP3.10
Rot. Bonds7

About 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate

2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate (PubChem CID 70117251) has the molecular formula C18H21IN2O7S and a molecular weight of 536.34 g/mol. Its IUPAC name is 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate
PubChem CID70117251
Molecular FormulaC18H21IN2O7S
Molecular Weight536.34 g/mol
Exact Mass536.01
IUPAC Name2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate
SMILESCC(=O)OCCOC(=O)c1noc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I
InChIInChI=1S/C18H21IN2O7S/c1-11(22)26-9-10-27-17(23)15-14(19)16(28-20-15)21-29(24,25)13-7-5-12(6-8-13)18(2,3)4/h5-8,21H,9-10H2,1-4H3
InChIKeyCFMYSBKAOAHRME-UHFFFAOYSA-N
XLogP3.10
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate?
The IUPAC name of 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate (CID 70117251) is 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate?
The canonical SMILES for 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate is CC(=O)OCCOC(=O)c1noc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I.
What is the InChIKey of 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate?
The InChIKey is CFMYSBKAOAHRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O7S/c1-11(22)26-9-10-27-17(23)15-14(19)16(28-20-15)21-29(24,25)13-7-5-12(6-8-13)18(2,3)4/h5-8,21H,9-10H2,1-4H3.
What are the key properties of 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate?
2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate has a molecular weight of 536.34 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 5-[(4-tert-butylphenyl)sulfonylamino]-4-iodo-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 70117251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).