(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C18H12N2O7S — CID 8945097

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C18H12N2O7S/c21-18(24-9-12-7-16(27-19-12)17-2-1-5-28-17)4-3-11-6-14-15(26-10-25-14)8-13(11)20(22)23/h1-8H,9-10H2/b4-3+
InChIKeyLTXYZGHYXOJJGJ-ONEGZZNKSA-N
MW400.37 g/mol
LogP3.80
Rot. Bonds6

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8945097) has the molecular formula C18H12N2O7S and a molecular weight of 400.37 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8945097
Molecular FormulaC18H12N2O7S
Molecular Weight400.37 g/mol
Exact Mass400.04
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C18H12N2O7S/c21-18(24-9-12-7-16(27-19-12)17-2-1-5-28-17)4-3-11-6-14-15(26-10-25-14)8-13(11)20(22)23/h1-8H,9-10H2/b4-3+
InChIKeyLTXYZGHYXOJJGJ-ONEGZZNKSA-N
XLogP3.80
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8945097) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cc(-c2cccs2)on1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is LTXYZGHYXOJJGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H12N2O7S/c21-18(24-9-12-7-16(27-19-12)17-2-1-5-28-17)4-3-11-6-14-15(26-10-25-14)8-13(11)20(22)23/h1-8H,9-10H2/b4-3+.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 400.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8945097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).