5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid

C8H4N4O4S2 — CID 114046890

IUPAC5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1Sc1ncns1
InChIInChI=1S/C8H4N4O4S2/c13-7(14)5-1-4(12(15)16)2-9-6(5)17-8-10-3-11-18-8/h1-3H,(H,13,14)
InChIKeyXSVANCOWYARDHW-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.69
Rot. Bonds4

About 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid

5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 114046890) has the molecular formula C8H4N4O4S2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
PubChem CID114046890
Molecular FormulaC8H4N4O4S2
Molecular Weight284.28 g/mol
Exact Mass283.97
IUPAC Name5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1Sc1ncns1
InChIInChI=1S/C8H4N4O4S2/c13-7(14)5-1-4(12(15)16)2-9-6(5)17-8-10-3-11-18-8/h1-3H,(H,13,14)
InChIKeyXSVANCOWYARDHW-UHFFFAOYSA-N
XLogP1.69
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 114046882
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 136726964
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
5-nitro-6-(1,2,4-thiadiazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80894310
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113324328
2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
CID 87275022
2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid
CID 114046863
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
2-[(3-chloro-2-pyridinyl)sulfanyl]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77037128
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
CID 114046762

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid (CID 114046890) is 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cnc1Sc1ncns1.
What is the InChIKey of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is XSVANCOWYARDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O4S2/c13-7(14)5-1-4(12(15)16)2-9-6(5)17-8-10-3-11-18-8/h1-3H,(H,13,14).
What are the key properties of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid?
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114046890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).