3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride

C5Cl2N2OS — CID 11735898

IUPAC3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride
SMILESN#Cc1c(Cl)nsc1C(=O)Cl
InChIInChI=1S/C5Cl2N2OS/c6-4-2(1-8)3(5(7)10)11-9-4
InChIKeyKVDRLEUXQSWILV-UHFFFAOYSA-N
MW207.04 g/mol
LogP2.05
Rot. Bonds1

About 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride

3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride (PubChem CID 11735898) has the molecular formula C5Cl2N2OS and a molecular weight of 207.04 g/mol. Its IUPAC name is 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride
PubChem CID11735898
Molecular FormulaC5Cl2N2OS
Molecular Weight207.04 g/mol
Exact Mass205.91
IUPAC Name3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride
SMILESN#Cc1c(Cl)nsc1C(=O)Cl
InChIInChI=1S/C5Cl2N2OS/c6-4-2(1-8)3(5(7)10)11-9-4
InChIKeyKVDRLEUXQSWILV-UHFFFAOYSA-N
XLogP2.05
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride 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 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride?
The IUPAC name of 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride (CID 11735898) is 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride.
What is the SMILES notation for 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride?
The canonical SMILES for 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride is N#Cc1c(Cl)nsc1C(=O)Cl.
What is the InChIKey of 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride?
The InChIKey is KVDRLEUXQSWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl2N2OS/c6-4-2(1-8)3(5(7)10)11-9-4.
What are the key properties of 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride?
3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride has a molecular weight of 207.04 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-1,2-thiazole-5-carbonyl chloride is sourced from PubChem (CID 11735898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).