methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate

C22H14N2O7S — CID 24761355

IUPACmethyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H14N2O7S/c1-28-22(25)15-6-14(7-16(8-15)24(26)27)19-20(23-31-21(19)13-4-5-32-10-13)12-2-3-17-18(9-12)30-11-29-17/h2-10H,11H2,1H3
InChIKeyUPELTXAOZOSVLE-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.16
Rot. Bonds5

About methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate

methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate (PubChem CID 24761355) has the molecular formula C22H14N2O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate
PubChem CID24761355
Molecular FormulaC22H14N2O7S
Molecular Weight450.43 g/mol
Exact Mass450.05
IUPAC Namemethyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H14N2O7S/c1-28-22(25)15-6-14(7-16(8-15)24(26)27)19-20(23-31-21(19)13-4-5-32-10-13)12-2-3-17-18(9-12)30-11-29-17/h2-10H,11H2,1H3
InChIKeyUPELTXAOZOSVLE-UHFFFAOYSA-N
XLogP5.16
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate (CID 24761355) is methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate is COC(=O)c1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate?
The InChIKey is UPELTXAOZOSVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O7S/c1-28-22(25)15-6-14(7-16(8-15)24(26)27)19-20(23-31-21(19)13-4-5-32-10-13)12-2-3-17-18(9-12)30-11-29-17/h2-10H,11H2,1H3.
What are the key properties of methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate?
methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate has a molecular weight of 450.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate is sourced from PubChem (CID 24761355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).