4,5-bis(4-nitrophenyl)thiadiazole

C14H8N4O4S — CID 13427187

IUPAC4,5-bis(4-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnsc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N4O4S/c19-17(20)11-5-1-9(2-6-11)13-14(23-16-15-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyFVCATUSLSHMPFK-UHFFFAOYSA-N
MW328.31 g/mol
LogP3.69
Rot. Bonds4

About 4,5-bis(4-nitrophenyl)thiadiazole

4,5-bis(4-nitrophenyl)thiadiazole (PubChem CID 13427187) has the molecular formula C14H8N4O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 4,5-bis(4-nitrophenyl)thiadiazole.

Molecular Properties

Compound Name4,5-bis(4-nitrophenyl)thiadiazole
PubChem CID13427187
Molecular FormulaC14H8N4O4S
Molecular Weight328.31 g/mol
Exact Mass328.03
IUPAC Name4,5-bis(4-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnsc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N4O4S/c19-17(20)11-5-1-9(2-6-11)13-14(23-16-15-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyFVCATUSLSHMPFK-UHFFFAOYSA-N
XLogP3.69
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

4,5-Diphenyl-1,2,3-thiadiazole
CID 220169
4-(4-Nitrophenyl)-1,2,3-thiadiazole
CID 560748
4-[5-(4-Aminophenyl)thiadiazol-4-yl]aniline;dihydrochloride
CID 49860844
8-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 85884309
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011116
4-(2-Nitrophenyl)-1,2,3-thiadiazole
CID 12031008
5-Chloro-4-(3-nitrophenyl)-1,2,3-thiadiazole
CID 122163435
1-(4-nitrophenyl)-N-[4-(thiadiazol-4-yl)phenyl]methanimine
CID 2739290
3-Oxido-4,5-diphenylthiadiazol-3-ium
CID 15554905
Nitrophenylthiadiazole
CID 141062488
5-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 149252697
4-[(E)-2-(4-nitrophenyl)vinyl]thiadiazole
CID 5388286

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-nitrophenyl)thiadiazole?
The IUPAC name of 4,5-bis(4-nitrophenyl)thiadiazole (CID 13427187) is 4,5-bis(4-nitrophenyl)thiadiazole.
What is the SMILES notation for 4,5-bis(4-nitrophenyl)thiadiazole?
The canonical SMILES for 4,5-bis(4-nitrophenyl)thiadiazole is O=[N+]([O-])c1ccc(-c2nnsc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4,5-bis(4-nitrophenyl)thiadiazole?
The InChIKey is FVCATUSLSHMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O4S/c19-17(20)11-5-1-9(2-6-11)13-14(23-16-15-13)10-3-7-12(8-4-10)18(21)22/h1-8H.
What are the key properties of 4,5-bis(4-nitrophenyl)thiadiazole?
4,5-bis(4-nitrophenyl)thiadiazole has a molecular weight of 328.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-nitrophenyl)thiadiazole is sourced from PubChem (CID 13427187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).