2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C14H7F2N3O3S — CID 831933

IUPAC2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F
InChIInChI=1S/C14H7F2N3O3S/c15-8-2-1-3-9(16)12(8)13(20)18-14-17-10-5-4-7(19(21)22)6-11(10)23-14/h1-6H,(H,17,18,20)
InChIKeyNBZBGSACFBAKQF-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.73
Rot. Bonds3

About 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 831933) has the molecular formula C14H7F2N3O3S and a molecular weight of 335.29 g/mol. Its IUPAC name is 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID831933
Molecular FormulaC14H7F2N3O3S
Molecular Weight335.29 g/mol
Exact Mass335.02
IUPAC Name2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F
InChIInChI=1S/C14H7F2N3O3S/c15-8-2-1-3-9(16)12(8)13(20)18-14-17-10-5-4-7(19(21)22)6-11(10)23-14/h1-6H,(H,17,18,20)
InChIKeyNBZBGSACFBAKQF-UHFFFAOYSA-N
XLogP3.73
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Benzamide, N-2-benzothiazolyl-4-nitro-
CID 215271
N-(6-Nitro-2-benzothiazolyl)acetamide
CID 731719
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
Cyclohexanecarboxamide, N-(6-nitro-2-benzothiazolyl)-
CID 739510
N-(6-nitro-1,3-benzothiazol-2-yl)isonicotinamide
CID 731722
N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 785885
N-(6-Aminobenzo[d]thiazol-2-yl)cyclohexanecarboxamide
CID 834590
N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 953496
N-(1,3-Benzothiazol-2-YL)-2-fluorobenzamide
CID 717947

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 831933) is 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is NBZBGSACFBAKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N3O3S/c15-8-2-1-3-9(16)12(8)13(20)18-14-17-10-5-4-7(19(21)22)6-11(10)23-14/h1-6H,(H,17,18,20).
What are the key properties of 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 335.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 831933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).