4-(4-nitrophenyl)thiadiazole-5-carbaldehyde

C9H5N3O3S — CID 15169182

IUPAC4-(4-nitrophenyl)thiadiazole-5-carbaldehyde
SMILESO=Cc1snnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H5N3O3S/c13-5-8-9(10-11-16-8)6-1-3-7(4-2-6)12(14)15/h1-5H
InChIKeyNLLLZOIGFKEUCP-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.93
Rot. Bonds3

About 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde

4-(4-nitrophenyl)thiadiazole-5-carbaldehyde (PubChem CID 15169182) has the molecular formula C9H5N3O3S and a molecular weight of 235.22 g/mol. Its IUPAC name is 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-nitrophenyl)thiadiazole-5-carbaldehyde
PubChem CID15169182
Molecular FormulaC9H5N3O3S
Molecular Weight235.22 g/mol
Exact Mass235.01
IUPAC Name4-(4-nitrophenyl)thiadiazole-5-carbaldehyde
SMILESO=Cc1snnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H5N3O3S/c13-5-8-9(10-11-16-8)6-1-3-7(4-2-6)12(14)15/h1-5H
InChIKeyNLLLZOIGFKEUCP-UHFFFAOYSA-N
XLogP1.93
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
CID 135550075
methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium
CID 10089745
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878469
3-(4-nitrophenyl)benzaldehyde
CID 46193459
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 76851670
2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 20623543
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
5-methyl-3-(4-nitrophenyl)-1H-pyrazole;hydrochloride
CID 121230197

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde?
The IUPAC name of 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde (CID 15169182) is 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde.
What is the SMILES notation for 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde?
The canonical SMILES for 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde is O=Cc1snnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde?
The InChIKey is NLLLZOIGFKEUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3S/c13-5-8-9(10-11-16-8)6-1-3-7(4-2-6)12(14)15/h1-5H.
What are the key properties of 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde?
4-(4-nitrophenyl)thiadiazole-5-carbaldehyde has a molecular weight of 235.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)thiadiazole-5-carbaldehyde is sourced from PubChem (CID 15169182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).