2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole

C16H9BrFNS — CID 146335251

IUPAC2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(C#Cc3ccc(Br)c(F)c3)sc2c1
InChIInChI=1S/C16H9BrFNS/c1-10-2-6-14-15(8-10)20-16(19-14)7-4-11-3-5-12(17)13(18)9-11/h2-3,5-6,8-9H,1H3
InChIKeyAFRZTYMCGHWPQJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.91
Rot. Bonds

About 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole

2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole (PubChem CID 146335251) has the molecular formula C16H9BrFNS and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole
PubChem CID146335251
Molecular FormulaC16H9BrFNS
Molecular Weight346.22 g/mol
Exact Mass344.96
IUPAC Name2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(C#Cc3ccc(Br)c(F)c3)sc2c1
InChIInChI=1S/C16H9BrFNS/c1-10-2-6-14-15(8-10)20-16(19-14)7-4-11-3-5-12(17)13(18)9-11/h2-3,5-6,8-9H,1H3
InChIKeyAFRZTYMCGHWPQJ-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole (CID 146335251) is 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(C#Cc3ccc(Br)c(F)c3)sc2c1.
What is the InChIKey of 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole?
The InChIKey is AFRZTYMCGHWPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFNS/c1-10-2-6-14-15(8-10)20-16(19-14)7-4-11-3-5-12(17)13(18)9-11/h2-3,5-6,8-9H,1H3.
What are the key properties of 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole?
2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole has a molecular weight of 346.22 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).