3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide

C9H6N4O4S — CID 29370606

IUPAC3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nncs1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C9H6N4O4S/c14-7-3-5(1-2-6(7)13(16)17)8(15)11-9-12-10-4-18-9/h1-4,14H,(H,11,12,15)
InChIKeyGPWDAEUZEQRYCG-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.40
Rot. Bonds3

About 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide

3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 29370606) has the molecular formula C9H6N4O4S and a molecular weight of 266.24 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID29370606
Molecular FormulaC9H6N4O4S
Molecular Weight266.24 g/mol
Exact Mass266.01
IUPAC Name3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nncs1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C9H6N4O4S/c14-7-3-5(1-2-6(7)13(16)17)8(15)11-9-12-10-4-18-9/h1-4,14H,(H,11,12,15)
InChIKeyGPWDAEUZEQRYCG-UHFFFAOYSA-N
XLogP1.40
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.40
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

3-fluoro-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55103700
3-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)-4-nitrobenzamide
CID 37018543
3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 103712002
5-hydrazinyl-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 62234667
[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid
CID 141181390
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
N-(5-chloro-2-pyridinyl)-3-hydroxy-4-nitrobenzamide
CID 103604547
3-hydroxy-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 107076246
2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 3276112
4-bromo-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 80973968
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 29370606) is 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nncs1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is GPWDAEUZEQRYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S/c14-7-3-5(1-2-6(7)13(16)17)8(15)11-9-12-10-4-18-9/h1-4,14H,(H,11,12,15).
What are the key properties of 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 266.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 29370606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).