5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one

C15H11N3OS — CID 151961928

IUPAC5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(Cc2nsc3nc4ccccc4n23)C1
InChIInChI=1S/C15H11N3OS/c19-11-5-3-4-10(8-11)9-14-17-20-15-16-12-6-1-2-7-13(12)18(14)15/h1-7H,8-9H2
InChIKeyTYVOXFQXUDXZTK-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.94
Rot. Bonds2

About 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one

5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 151961928) has the molecular formula C15H11N3OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID151961928
Molecular FormulaC15H11N3OS
Molecular Weight281.34 g/mol
Exact Mass281.06
IUPAC Name5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(Cc2nsc3nc4ccccc4n23)C1
InChIInChI=1S/C15H11N3OS/c19-11-5-3-4-10(8-11)9-14-17-20-15-16-12-6-1-2-7-13(12)18(14)15/h1-7H,8-9H2
InChIKeyTYVOXFQXUDXZTK-UHFFFAOYSA-N
XLogP2.94
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one (CID 151961928) is 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one is O=C1C=CC=C(Cc2nsc3nc4ccccc4n23)C1.
What is the InChIKey of 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is TYVOXFQXUDXZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS/c19-11-5-3-4-10(8-11)9-14-17-20-15-16-12-6-1-2-7-13(12)18(14)15/h1-7H,8-9H2.
What are the key properties of 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one?
5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 281.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-ylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 151961928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).