3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole

C11H5Br2NS — CID 639721

IUPAC3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole
SMILESBrc1nsc(C#Cc2ccccc2)c1Br
InChIInChI=1S/C11H5Br2NS/c12-10-9(15-14-11(10)13)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyHEVIMWRONAHAQN-UHFFFAOYSA-N
MW343.04 g/mol
LogP4.07
Rot. Bonds

About 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole

3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole (PubChem CID 639721) has the molecular formula C11H5Br2NS and a molecular weight of 343.04 g/mol. Its IUPAC name is 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole.

Molecular Properties

Compound Name3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole
PubChem CID639721
Molecular FormulaC11H5Br2NS
Molecular Weight343.04 g/mol
Exact Mass340.85
IUPAC Name3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole
SMILESBrc1nsc(C#Cc2ccccc2)c1Br
InChIInChI=1S/C11H5Br2NS/c12-10-9(15-14-11(10)13)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyHEVIMWRONAHAQN-UHFFFAOYSA-N
XLogP4.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.04
LogP ≤ 54.07
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 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole?
The IUPAC name of 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole (CID 639721) is 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole.
What is the SMILES notation for 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole?
The canonical SMILES for 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole is Brc1nsc(C#Cc2ccccc2)c1Br.
What is the InChIKey of 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole?
The InChIKey is HEVIMWRONAHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br2NS/c12-10-9(15-14-11(10)13)7-6-8-4-2-1-3-5-8/h1-5H.
What are the key properties of 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole?
3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole has a molecular weight of 343.04 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-(2-phenylethynyl)-1,2-thiazole is sourced from PubChem (CID 639721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).