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

C9H5F2N5O3S — CID 79515712

IUPACN-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide
SMILESNc1nnc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C9H5F2N5O3S/c10-4-1-3(6(16(18)19)2-5(4)11)7(17)13-9-15-14-8(12)20-9/h1-2H,(H2,12,14)(H,13,15,17)
InChIKeyPKZFEEFQGACQPR-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.56
Rot. Bonds3

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

N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 79515712) has the molecular formula C9H5F2N5O3S and a molecular weight of 301.23 g/mol. Its IUPAC name is N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide
PubChem CID79515712
Molecular FormulaC9H5F2N5O3S
Molecular Weight301.23 g/mol
Exact Mass301.01
IUPAC NameN-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide
SMILESNc1nnc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C9H5F2N5O3S/c10-4-1-3(6(16(18)19)2-5(4)11)7(17)13-9-15-14-8(12)20-9/h1-2H,(H2,12,14)(H,13,15,17)
InChIKeyPKZFEEFQGACQPR-UHFFFAOYSA-N
XLogP1.56
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide
CID 114914404
N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide
CID 63214695
N-(5-amino-1,3,4-thiadiazol-2-yl)-2,5-difluorobenzamide
CID 79512495
5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide
CID 62185341
N-(5-amino-1,3,4-thiadiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 114033605
4,5-difluoro-N-(5-fluoro-2-pyridinyl)-2-nitrobenzamide
CID 63235900
2,5-difluoro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 115736037
4,5-difluoro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115630128
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
N-(3-chloro-2-pyridinyl)-4,5-difluoro-2-nitrobenzamide
CID 103943536
2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 104705209

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide (CID 79515712) is N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide is Nc1nnc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is PKZFEEFQGACQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N5O3S/c10-4-1-3(6(16(18)19)2-5(4)11)7(17)13-9-15-14-8(12)20-9/h1-2H,(H2,12,14)(H,13,15,17).
What are the key properties of N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide?
N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 301.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 79515712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).