3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile

C10H5BrN2S — CID 11140016

IUPAC3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Br)nsc1-c1ccccc1
InChIInChI=1S/C10H5BrN2S/c11-10-8(6-12)9(14-13-10)7-4-2-1-3-5-7/h1-5H
InChIKeyBOQCYCFKZKYPBH-UHFFFAOYSA-N
MW265.14 g/mol
LogP3.44
Rot. Bonds1

About 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile

3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile (PubChem CID 11140016) has the molecular formula C10H5BrN2S and a molecular weight of 265.14 g/mol. Its IUPAC name is 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile
PubChem CID11140016
Molecular FormulaC10H5BrN2S
Molecular Weight265.14 g/mol
Exact Mass263.94
IUPAC Name3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Br)nsc1-c1ccccc1
InChIInChI=1S/C10H5BrN2S/c11-10-8(6-12)9(14-13-10)7-4-2-1-3-5-7/h1-5H
InChIKeyBOQCYCFKZKYPBH-UHFFFAOYSA-N
XLogP3.44
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile (CID 11140016) is 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile is N#Cc1c(Br)nsc1-c1ccccc1.
What is the InChIKey of 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile?
The InChIKey is BOQCYCFKZKYPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2S/c11-10-8(6-12)9(14-13-10)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile?
3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile has a molecular weight of 265.14 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 11140016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).