2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one

C39H31N9O3S3 — CID 161023588

IUPAC2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one
SMILESCCC(=O)c1nsc2nc3ccccc3n12.CCCC(=O)c1nsc2nc3ccccc3n12.O=C(Cc1ccccc1)c1nsc2nc3ccccc3n12
InChIInChI=1S/C16H11N3OS.C12H11N3OS.C11H9N3OS/c20-14(10-11-6-2-1-3-7-11)15-18-21-16-17-12-8-4-5-9-13(12)19(15)16;1-2-5-10(16)11-14-17-12-13-8-6-3-4-7-9(8)15(11)12;1-2-9(15)10-13-16-11-12-7-5-3-4-6-8(7)14(10)11/h1-9H,10H2;3-4,6-7H,2,5H2,1H3;3-6H,2H2,1H3
InChIKeyTYRRRLDMJSSBKU-UHFFFAOYSA-N
MW769.94 g/mol
LogP8.83
Rot. Bonds8

About 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one

2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one (PubChem CID 161023588) has the molecular formula C39H31N9O3S3 and a molecular weight of 769.94 g/mol. Its IUPAC name is 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one
PubChem CID161023588
Molecular FormulaC39H31N9O3S3
Molecular Weight769.94 g/mol
Exact Mass769.17
IUPAC Name2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one
SMILESCCC(=O)c1nsc2nc3ccccc3n12.CCCC(=O)c1nsc2nc3ccccc3n12.O=C(Cc1ccccc1)c1nsc2nc3ccccc3n12
InChIInChI=1S/C16H11N3OS.C12H11N3OS.C11H9N3OS/c20-14(10-11-6-2-1-3-7-11)15-18-21-16-17-12-8-4-5-9-13(12)19(15)16;1-2-5-10(16)11-14-17-12-13-8-6-3-4-7-9(8)15(11)12;1-2-9(15)10-13-16-11-12-7-5-3-4-6-8(7)14(10)11/h1-9H,10H2;3-4,6-7H,2,5H2,1H3;3-6H,2H2,1H3
InChIKeyTYRRRLDMJSSBKU-UHFFFAOYSA-N
XLogP8.83
TPSA141.78 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one?
The IUPAC name of 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one (CID 161023588) is 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one?
The canonical SMILES for 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one is CCC(=O)c1nsc2nc3ccccc3n12.CCCC(=O)c1nsc2nc3ccccc3n12.O=C(Cc1ccccc1)c1nsc2nc3ccccc3n12.
What is the InChIKey of 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one?
The InChIKey is TYRRRLDMJSSBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS.C12H11N3OS.C11H9N3OS/c20-14(10-11-6-2-1-3-7-11)15-18-21-16-17-12-8-4-5-9-13(12)19(15)16;1-2-5-10(16)11-14-17-12-13-8-6-3-4-7-9(8)15(11)12;1-2-9(15)10-13-16-11-12-7-5-3-4-6-8(7)14(10)11/h1-9H,10H2;3-4,6-7H,2,5H2,1H3;3-6H,2H2,1H3.
What are the key properties of 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one?
2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one has a molecular weight of 769.94 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)ethanone;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)butan-1-one;1-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 161023588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).