ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate

C21H27NO5S — CID 44557449

IUPACethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCCCC/C(C)=C(\c1nc(C(=O)OCC)c(C)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27NO5S/c1-5-7-9-12-15(3)19(28(24,25)17-13-10-8-11-14-17)20-22-18(16(4)27-20)21(23)26-6-2/h8,10-11,13-14H,5-7,9,12H2,1-4H3/b19-15+
InChIKeyQBKXAOWLACCZKD-XDJHFCHBSA-N
MW405.52 g/mol
LogP4.94
Rot. Bonds9

About ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate

ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 44557449) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID44557449
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nameethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCCCC/C(C)=C(\c1nc(C(=O)OCC)c(C)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27NO5S/c1-5-7-9-12-15(3)19(28(24,25)17-13-10-8-11-14-17)20-22-18(16(4)27-20)21(23)26-6-2/h8,10-11,13-14H,5-7,9,12H2,1-4H3/b19-15+
InChIKeyQBKXAOWLACCZKD-XDJHFCHBSA-N
XLogP4.94
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate (CID 44557449) is ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate is CCCCC/C(C)=C(\c1nc(C(=O)OCC)c(C)o1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is QBKXAOWLACCZKD-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-7-9-12-15(3)19(28(24,25)17-13-10-8-11-14-17)20-22-18(16(4)27-20)21(23)26-6-2/h8,10-11,13-14H,5-7,9,12H2,1-4H3/b19-15+.
What are the key properties of ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate?
ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 44557449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).