1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile

C15H13BrN2S — CID 116886965

IUPAC1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile
SMILESCc1nc(-c2ccccc2Br)sc1C1(C#N)CCC1
InChIInChI=1S/C15H13BrN2S/c1-10-13(15(9-17)7-4-8-15)19-14(18-10)11-5-2-3-6-12(11)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyGLQSMHYGAHIXJQ-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.83
Rot. Bonds2

About 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile

1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile (PubChem CID 116886965) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile
PubChem CID116886965
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile
SMILESCc1nc(-c2ccccc2Br)sc1C1(C#N)CCC1
InChIInChI=1S/C15H13BrN2S/c1-10-13(15(9-17)7-4-8-15)19-14(18-10)11-5-2-3-6-12(11)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyGLQSMHYGAHIXJQ-UHFFFAOYSA-N
XLogP4.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile (CID 116886965) is 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile is Cc1nc(-c2ccccc2Br)sc1C1(C#N)CCC1.
What is the InChIKey of 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile?
The InChIKey is GLQSMHYGAHIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-10-13(15(9-17)7-4-8-15)19-14(18-10)11-5-2-3-6-12(11)16/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile?
1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116886965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).