4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole

C11H6BrNS — CID 59772767

IUPAC4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole
SMILESBrc1cccc(C#Cc2cscn2)c1
InChIInChI=1S/C11H6BrNS/c12-10-3-1-2-9(6-10)4-5-11-7-14-8-13-11/h1-3,6-8H
InChIKeyXZAZCWYHWXMLNF-UHFFFAOYSA-N
MW264.15 g/mol
LogP3.31
Rot. Bonds

About 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole

4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole (PubChem CID 59772767) has the molecular formula C11H6BrNS and a molecular weight of 264.15 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole
PubChem CID59772767
Molecular FormulaC11H6BrNS
Molecular Weight264.15 g/mol
Exact Mass262.94
IUPAC Name4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole
SMILESBrc1cccc(C#Cc2cscn2)c1
InChIInChI=1S/C11H6BrNS/c12-10-3-1-2-9(6-10)4-5-11-7-14-8-13-11/h1-3,6-8H
InChIKeyXZAZCWYHWXMLNF-UHFFFAOYSA-N
XLogP3.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 53.31
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 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole (CID 59772767) is 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole is Brc1cccc(C#Cc2cscn2)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole?
The InChIKey is XZAZCWYHWXMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNS/c12-10-3-1-2-9(6-10)4-5-11-7-14-8-13-11/h1-3,6-8H.
What are the key properties of 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole?
4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole has a molecular weight of 264.15 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 59772767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).