5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole

C15H9N5O2S — CID 135550075

IUPAC5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C15H9N5O2S/c21-20(22)10-7-5-9(6-8-10)13-14(23-19-18-13)15-16-11-3-1-2-4-12(11)17-15/h1-8H,(H,16,17)
InChIKeyRIEGVXKGVMJQCJ-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.66
Rot. Bonds3

About 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole

5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole (PubChem CID 135550075) has the molecular formula C15H9N5O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
PubChem CID135550075
Molecular FormulaC15H9N5O2S
Molecular Weight323.34 g/mol
Exact Mass323.05
IUPAC Name5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C15H9N5O2S/c21-20(22)10-7-5-9(6-8-10)13-14(23-19-18-13)15-16-11-3-1-2-4-12(11)17-15/h1-8H,(H,16,17)
InChIKeyRIEGVXKGVMJQCJ-UHFFFAOYSA-N
XLogP3.66
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole (CID 135550075) is 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole is O=[N+]([O-])c1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole?
The InChIKey is RIEGVXKGVMJQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2S/c21-20(22)10-7-5-9(6-8-10)13-14(23-19-18-13)15-16-11-3-1-2-4-12(11)17-15/h1-8H,(H,16,17).
What are the key properties of 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole?
5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole has a molecular weight of 323.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole is sourced from PubChem (CID 135550075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).