2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide

C10H6F2N4O3S — CID 104705209

IUPAC2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
SMILESCc1nsc(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C10H6F2N4O3S/c1-4-13-10(20-15-4)14-9(17)5-2-7(12)8(16(18)19)3-6(5)11/h2-3H,1H3,(H,13,14,15,17)
InChIKeyIOSVYTKFCLXKBO-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.29
Rot. Bonds3

About 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide

2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide (PubChem CID 104705209) has the molecular formula C10H6F2N4O3S and a molecular weight of 300.25 g/mol. Its IUPAC name is 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
PubChem CID104705209
Molecular FormulaC10H6F2N4O3S
Molecular Weight300.25 g/mol
Exact Mass300.01
IUPAC Name2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
SMILESCc1nsc(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C10H6F2N4O3S/c1-4-13-10(20-15-4)14-9(17)5-2-7(12)8(16(18)19)3-6(5)11/h2-3H,1H3,(H,13,14,15,17)
InChIKeyIOSVYTKFCLXKBO-UHFFFAOYSA-N
XLogP2.29
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.29
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

3-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 115661259
2,5-difluoro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 115736037
2,5-difluoro-4-nitro-N-pyridin-4-ylbenzamide
CID 115736086
3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 103712002
2,3-dichloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-nitrobenzamide
CID 107189533
4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115661232
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115666689
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705201
2,5-difluoro-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 104699464
4-fluoro-2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 115745910
2,5-difluoro-N-(4-fluorophenyl)-4-nitrobenzamide
CID 115736092
2,5-difluoro-N-(4-hydroxyphenyl)-4-nitrobenzamide
CID 115751900

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide (CID 104705209) is 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide is Cc1nsc(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
The InChIKey is IOSVYTKFCLXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O3S/c1-4-13-10(20-15-4)14-9(17)5-2-7(12)8(16(18)19)3-6(5)11/h2-3H,1H3,(H,13,14,15,17).
What are the key properties of 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide has a molecular weight of 300.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 104705209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).