2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

C28H35BrN4O3S2 — CID 161240284

IUPAC2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESCCCCCc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1.CCCCCc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C15H18N4O2S2.C13H17BrO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-19-14(17-13)22-15(18-19)23(16,20)21;1-2-3-4-5-11-6-8-12(9-7-11)13(15)10-14/h6-10H,2-5H2,1H3,(H2,16,20,21);6-9H,2-5,10H2,1H3
InChIKeyUZXFRQBHWHAYNF-UHFFFAOYSA-N
MW619.65 g/mol
LogP6.83
Rot. Bonds12

About 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (PubChem CID 161240284) has the molecular formula C28H35BrN4O3S2 and a molecular weight of 619.65 g/mol. Its IUPAC name is 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
PubChem CID161240284
Molecular FormulaC28H35BrN4O3S2
Molecular Weight619.65 g/mol
Exact Mass618.13
IUPAC Name2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESCCCCCc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1.CCCCCc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C15H18N4O2S2.C13H17BrO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-19-14(17-13)22-15(18-19)23(16,20)21;1-2-3-4-5-11-6-8-12(9-7-11)13(15)10-14/h6-10H,2-5H2,1H3,(H2,16,20,21);6-9H,2-5,10H2,1H3
InChIKeyUZXFRQBHWHAYNF-UHFFFAOYSA-N
XLogP6.83
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The IUPAC name of 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (CID 161240284) is 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.
What is the SMILES notation for 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The canonical SMILES for 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is CCCCCc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1.CCCCCc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The InChIKey is UZXFRQBHWHAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2.C13H17BrO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-19-14(17-13)22-15(18-19)23(16,20)21;1-2-3-4-5-11-6-8-12(9-7-11)13(15)10-14/h6-10H,2-5H2,1H3,(H2,16,20,21);6-9H,2-5,10H2,1H3.
What are the key properties of 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide has a molecular weight of 619.65 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is sourced from PubChem (CID 161240284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).