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

C10H8N4O4S — CID 103712002

IUPAC3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
SMILESCc1nsc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1
InChIInChI=1S/C10H8N4O4S/c1-5-11-10(19-13-5)12-9(16)6-2-3-7(14(17)18)8(15)4-6/h2-4,15H,1H3,(H,11,12,13,16)
InChIKeyBJWCAMPBCBNWNC-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.71
Rot. Bonds3

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

3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide (PubChem CID 103712002) has the molecular formula C10H8N4O4S and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
PubChem CID103712002
Molecular FormulaC10H8N4O4S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
SMILESCc1nsc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1
InChIInChI=1S/C10H8N4O4S/c1-5-11-10(19-13-5)12-9(16)6-2-3-7(14(17)18)8(15)4-6/h2-4,15H,1H3,(H,11,12,13,16)
InChIKeyBJWCAMPBCBNWNC-UHFFFAOYSA-N
XLogP1.71
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.71
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-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 115661259
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
3-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)-4-nitrobenzamide
CID 37018543
3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370606
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 104705209
3-hydroxy-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 107076246
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052
2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyridine-4-carboxamide
CID 115661242
N-(2-bromo-4-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 102740461
N-(2-fluoro-5-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103746875

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide (CID 103712002) is 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide is Cc1nsc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1.
What is the InChIKey of 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
The InChIKey is BJWCAMPBCBNWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-5-11-10(19-13-5)12-9(16)6-2-3-7(14(17)18)8(15)4-6/h2-4,15H,1H3,(H,11,12,13,16).
What are the key properties of 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide?
3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide has a molecular weight of 280.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 103712002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).