4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile

C6H5ClN2OS — CID 130580627

IUPAC4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile
SMILESCCOc1nc(Cl)c(C#N)s1
InChIInChI=1S/C6H5ClN2OS/c1-2-10-6-9-5(7)4(3-8)11-6/h2H2,1H3
InChIKeyCRJDTXGUAXAQCI-UHFFFAOYSA-N
MW188.64 g/mol
LogP2.07
Rot. Bonds2

About 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile

4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile (PubChem CID 130580627) has the molecular formula C6H5ClN2OS and a molecular weight of 188.64 g/mol. Its IUPAC name is 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile
PubChem CID130580627
Molecular FormulaC6H5ClN2OS
Molecular Weight188.64 g/mol
Exact Mass187.98
IUPAC Name4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile
SMILESCCOc1nc(Cl)c(C#N)s1
InChIInChI=1S/C6H5ClN2OS/c1-2-10-6-9-5(7)4(3-8)11-6/h2H2,1H3
InChIKeyCRJDTXGUAXAQCI-UHFFFAOYSA-N
XLogP2.07
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.64
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-ethoxy-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-ethoxy-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile (CID 130580627) is 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile is CCOc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile?
The InChIKey is CRJDTXGUAXAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2OS/c1-2-10-6-9-5(7)4(3-8)11-6/h2H2,1H3.
What are the key properties of 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile?
4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile has a molecular weight of 188.64 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).