3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

C15H7N3O4S — CID 4702361

IUPAC3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])o1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C15H7N3O4S/c16-8-9(7-10-5-6-13(22-10)18(20)21)15-17-14(19)11-3-1-2-4-12(11)23-15/h1-7H
InChIKeyOGRNVTQKNBSZPC-UHFFFAOYSA-N
MW325.31 g/mol
LogP3.22
Rot. Bonds3

About 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 4702361) has the molecular formula C15H7N3O4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID4702361
Molecular FormulaC15H7N3O4S
Molecular Weight325.31 g/mol
Exact Mass325.02
IUPAC Name3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])o1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C15H7N3O4S/c16-8-9(7-10-5-6-13(22-10)18(20)21)15-17-14(19)11-3-1-2-4-12(11)23-15/h1-7H
InChIKeyOGRNVTQKNBSZPC-UHFFFAOYSA-N
XLogP3.22
TPSA110.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 4702361) is 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc([N+](=O)[O-])o1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is OGRNVTQKNBSZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7N3O4S/c16-8-9(7-10-5-6-13(22-10)18(20)21)15-17-14(19)11-3-1-2-4-12(11)23-15/h1-7H.
What are the key properties of 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 325.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4702361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).