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

C9H9ClN2OS — CID 163571663

IUPAC2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(Cl)nc1C1CCOCC1
InChIInChI=1S/C9H9ClN2OS/c10-9-12-8(7(5-11)14-9)6-1-3-13-4-2-6/h6H,1-4H2
InChIKeyFZWCZFXJRNXOCM-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.56
Rot. Bonds1

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

2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 163571663) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
PubChem CID163571663
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(Cl)nc1C1CCOCC1
InChIInChI=1S/C9H9ClN2OS/c10-9-12-8(7(5-11)14-9)6-1-3-13-4-2-6/h6H,1-4H2
InChIKeyFZWCZFXJRNXOCM-UHFFFAOYSA-N
XLogP2.56
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-(oxan-4-yl)-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 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (CID 163571663) is 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is N#Cc1sc(Cl)nc1C1CCOCC1.
What is the InChIKey of 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is FZWCZFXJRNXOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c10-9-12-8(7(5-11)14-9)6-1-3-13-4-2-6/h6H,1-4H2.
What are the key properties of 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 228.70 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163571663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).