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

C14H11N3O4S — CID 952237

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C14H11N3O4S/c1-7-5-8(2)12-10(6-7)22-14(15-12)16-13(18)9-3-4-11(21-9)17(19)20/h3-6H,1-2H3,(H,15,16,18)
InChIKeyHDGDSXNJKJMZOA-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.67
Rot. Bonds3

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 952237) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID952237
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C14H11N3O4S/c1-7-5-8(2)12-10(6-7)22-14(15-12)16-13(18)9-3-4-11(21-9)17(19)20/h3-6H,1-2H3,(H,15,16,18)
InChIKeyHDGDSXNJKJMZOA-UHFFFAOYSA-N
XLogP3.67
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.67
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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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 952238
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 3157809
N-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 618279
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
[4-(4-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7292609
[4-(4,7-Dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7292667
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 702340
5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 795005
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 2370425
5-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 844462
N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 958637
N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 739613

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 952237) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is Cc1cc(C)c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is HDGDSXNJKJMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-7-5-8(2)12-10(6-7)22-14(15-12)16-13(18)9-3-4-11(21-9)17(19)20/h3-6H,1-2H3,(H,15,16,18).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 317.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).