2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole

C14H8N4O4S — CID 13144111

IUPAC2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C14H8N4O4S/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyUKCUTFXQIFTHLG-UHFFFAOYSA-N
MW328.31 g/mol
LogP3.69
Rot. Bonds4

About 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole

2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 13144111) has the molecular formula C14H8N4O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole
PubChem CID13144111
Molecular FormulaC14H8N4O4S
Molecular Weight328.31 g/mol
Exact Mass328.03
IUPAC Name2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C14H8N4O4S/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyUKCUTFXQIFTHLG-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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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole (CID 13144111) is 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is UKCUTFXQIFTHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O4S/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H.
What are the key properties of 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole?
2,5-bis(4-nitrophenyl)-1,3,4-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 2,5-bis(4-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 13144111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).