4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile

C8H9ClN2OS — CID 130580628

IUPAC4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile
SMILESCC(C)COc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2OS/c1-5(2)4-12-8-11-7(9)6(3-10)13-8/h5H,4H2,1-2H3
InChIKeyNBBHCEURWUYHHO-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.70
Rot. Bonds3

About 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile

4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile (PubChem CID 130580628) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile
PubChem CID130580628
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile
SMILESCC(C)COc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2OS/c1-5(2)4-12-8-11-7(9)6(3-10)13-8/h5H,4H2,1-2H3
InChIKeyNBBHCEURWUYHHO-UHFFFAOYSA-N
XLogP2.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile (CID 130580628) is 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile is CC(C)COc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile?
The InChIKey is NBBHCEURWUYHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-5(2)4-12-8-11-7(9)6(3-10)13-8/h5H,4H2,1-2H3.
What are the key properties of 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile has a molecular weight of 216.69 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpropoxy)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).