4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile

C17H14BrN3OS — CID 90681356

IUPAC4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile
SMILESCc1cc(N2C(=O)CSC2c2ccc(C#N)cc2)nc(C)c1Br
InChIInChI=1S/C17H14BrN3OS/c1-10-7-14(20-11(2)16(10)18)21-15(22)9-23-17(21)13-5-3-12(8-19)4-6-13/h3-7,17H,9H2,1-2H3
InChIKeySAHVMQYBYPAAOH-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.11
Rot. Bonds2

About 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile

4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile (PubChem CID 90681356) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile
PubChem CID90681356
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile
SMILESCc1cc(N2C(=O)CSC2c2ccc(C#N)cc2)nc(C)c1Br
InChIInChI=1S/C17H14BrN3OS/c1-10-7-14(20-11(2)16(10)18)21-15(22)9-23-17(21)13-5-3-12(8-19)4-6-13/h3-7,17H,9H2,1-2H3
InChIKeySAHVMQYBYPAAOH-UHFFFAOYSA-N
XLogP4.11
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-N-(3-cyano-4,6-dimethylpyridin-2-yl)acetamide
CID 950620
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(6-methyl-2-pyridinyl)-
CID 486679
2-(2,6-Difluorophenyl)-3-(4,6-dimethyl-2-pyridyl)thiazolidin-4-one
CID 497213
3-(6-Bromo-2-pyridyl)-2-(2,6-difluorophenyl)thiazolidin-4-one
CID 497214
2-(2,6-Dibromophenyl)-3-(4-methyl-6-trifluoromethylpyrimidin-2-yl)thiazolidin-4-one
CID 25189011
2-(2,6-Dibromophenyl)-3-(4,5,6-trimethylpyrimidin-2-yl)thiazolidin-4-one
CID 25189012
2-(2,6-Dibromophenyl)-3-(6-methyl-2-pyridyl)thiazolidin-4-one
CID 25189015
2-(2,6-Dibromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)thiazolidin-4-one
CID 25189287
2-(2-Fluoro-6-methyl-phenyl)-3-(6-methyl-pyridin-2-yl)-thiazolidin-4-one
CID 44367132
3-(5-Bromo-4,6-dimethyl-2-pyridyl)-2-(2,6-difluorophenyl)thiazolidin-4-one
CID 90681372
3-(5-Bromo-pyridin-2-yl)-2-(2,6-difluoro-phenyl)-thiazolidin-4-one
CID 501035
2-(2,6-Dibromophenyl)-3-(6-trifluoromethylpyridin-2-yl)thiazolidin-4-one
CID 25189008

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile (CID 90681356) is 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile is Cc1cc(N2C(=O)CSC2c2ccc(C#N)cc2)nc(C)c1Br.
What is the InChIKey of 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
The InChIKey is SAHVMQYBYPAAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-10-7-14(20-11(2)16(10)18)21-15(22)9-23-17(21)13-5-3-12(8-19)4-6-13/h3-7,17H,9H2,1-2H3.
What are the key properties of 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile has a molecular weight of 388.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile is sourced from PubChem (CID 90681356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).