N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C17H18BrN3O2S — CID 135583138

IUPACN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCc1cc(Br)cnc1CCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H18BrN3O2S/c1-12-10-13(18)11-20-15(12)7-4-5-9-19-17-14-6-2-3-8-16(14)24(22,23)21-17/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,19,21)
InChIKeyFYQNWZKMYGERPZ-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.21
Rot. Bonds5

About N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135583138) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135583138
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC NameN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCc1cc(Br)cnc1CCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H18BrN3O2S/c1-12-10-13(18)11-20-15(12)7-4-5-9-19-17-14-6-2-3-8-16(14)24(22,23)21-17/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,19,21)
InChIKeyFYQNWZKMYGERPZ-UHFFFAOYSA-N
XLogP3.21
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135583138) is N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine is Cc1cc(Br)cnc1CCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is FYQNWZKMYGERPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-12-10-13(18)11-20-15(12)7-4-5-9-19-17-14-6-2-3-8-16(14)24(22,23)21-17/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,19,21).
What are the key properties of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 408.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).