6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid

C10H8N4O4S2 — CID 81438979

IUPAC6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCCc1nsc(Sc2ncc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H8N4O4S2/c1-2-7-12-10(20-13-7)19-8-6(14(17)18)3-5(4-11-8)9(15)16/h3-4H,2H2,1H3,(H,15,16)
InChIKeyYIAHFIHOBDZFNX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.25
Rot. Bonds5

About 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid

6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (PubChem CID 81438979) has the molecular formula C10H8N4O4S2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
PubChem CID81438979
Molecular FormulaC10H8N4O4S2
Molecular Weight312.33 g/mol
Exact Mass312.00
IUPAC Name6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCCc1nsc(Sc2ncc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H8N4O4S2/c1-2-7-12-10(20-13-7)19-8-6(14(17)18)3-5(4-11-8)9(15)16/h3-4H,2H2,1H3,(H,15,16)
InChIKeyYIAHFIHOBDZFNX-UHFFFAOYSA-N
XLogP2.25
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (CID 81438979) is 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is CCc1nsc(Sc2ncc(C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is YIAHFIHOBDZFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S2/c1-2-7-12-10(20-13-7)19-8-6(14(17)18)3-5(4-11-8)9(15)16/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).