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

C13H9N3O5S — CID 2799186

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C13H9N3O5S/c1-20-7-3-2-4-9-11(7)14-13(22-9)15-12(17)8-5-6-10(21-8)16(18)19/h2-6H,1H3,(H,14,15,17)
InChIKeyZBDGUDDZLCHJHI-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.06
Rot. Bonds4

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

N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 2799186) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID2799186
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C13H9N3O5S/c1-20-7-3-2-4-9-11(7)14-13(22-9)15-12(17)8-5-6-10(21-8)16(18)19/h2-6H,1H3,(H,14,15,17)
InChIKeyZBDGUDDZLCHJHI-UHFFFAOYSA-N
XLogP3.06
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.06
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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Related Compounds

5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16938418
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43952137
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 17444658
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
CID 90606401
5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 17177214
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 3477736
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140
N-(4-methoxy-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 110461136
N-(6-amino-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 156613225
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 2799186) is N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is COc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is ZBDGUDDZLCHJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S/c1-20-7-3-2-4-9-11(7)14-13(22-9)15-12(17)8-5-6-10(21-8)16(18)19/h2-6H,1H3,(H,14,15,17).
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 319.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2799186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).