N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

C12H5F2N3O4S — CID 2307752

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H5F2N3O4S/c13-5-3-6(14)10-8(4-5)22-12(15-10)16-11(18)7-1-2-9(21-7)17(19)20/h1-4H,(H,15,16,18)
InChIKeyAEEGWCAEVFYZNJ-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.33
Rot. Bonds3

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 2307752) has the molecular formula C12H5F2N3O4S and a molecular weight of 325.25 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID2307752
Molecular FormulaC12H5F2N3O4S
Molecular Weight325.25 g/mol
Exact Mass325.00
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H5F2N3O4S/c13-5-3-6(14)10-8(4-5)22-12(15-10)16-11(18)7-1-2-9(21-7)17(19)20/h1-4H,(H,15,16,18)
InChIKeyAEEGWCAEVFYZNJ-UHFFFAOYSA-N
XLogP3.33
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 2307752) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is AEEGWCAEVFYZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F2N3O4S/c13-5-3-6(14)10-8(4-5)22-12(15-10)16-11(18)7-1-2-9(21-7)17(19)20/h1-4H,(H,15,16,18).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 325.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2307752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).