N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide

C11H6N4O4S — CID 46336638

IUPACN-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1cccc2nsnc12)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H6N4O4S/c16-11(8-4-5-9(19-8)15(17)18)12-6-2-1-3-7-10(6)14-20-13-7/h1-5H,(H,12,16)
InChIKeyRYDRZZTVRFQCKK-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.44
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide

N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide (PubChem CID 46336638) has the molecular formula C11H6N4O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
PubChem CID46336638
Molecular FormulaC11H6N4O4S
Molecular Weight290.26 g/mol
Exact Mass290.01
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1cccc2nsnc12)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H6N4O4S/c16-11(8-4-5-9(19-8)15(17)18)12-6-2-1-3-7-10(6)14-20-13-7/h1-5H,(H,12,16)
InChIKeyRYDRZZTVRFQCKK-UHFFFAOYSA-N
XLogP2.44
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide (CID 46336638) is N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide is O=C(Nc1cccc2nsnc12)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is RYDRZZTVRFQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4S/c16-11(8-4-5-9(19-8)15(17)18)12-6-2-1-3-7-10(6)14-20-13-7/h1-5H,(H,12,16).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 290.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 46336638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).