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

C₁₁H₆Cl₂N₂OS — CID 133424572

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

3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile (PubChem CID 133424572) has the molecular formula C₁₁H₆Cl₂N₂OS and a molecular weight of 285.16 g/mol. Its IUPAC name is 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile
• PubChem CID: 133424572
• Molecular Formula: C₁₁H₆Cl₂N₂OS
• Molecular Weight: 285.16 g/mol
• Exact Mass: 283.96
• IUPAC Name: 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile
• SMILES: Cc1ccc(Cl)c(Oc2snc(Cl)c2C#N)c1
• InChI: InChI=1S/C11H6Cl2N2OS/c1-6-2-3-8(12)9(4-6)16-11-7(5-14)10(13)15-17-11/h2-4H,1H3
• InChIKey: QQRGGFDFGWJVMU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 45.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.16
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile?

The IUPAC name of 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile (CID 133424572) is 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile.

What is the SMILES notation for 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile?

The canonical SMILES for 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile is Cc1ccc(Cl)c(Oc2snc(Cl)c2C#N)c1.

What is the InChIKey of 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile?

The InChIKey is QQRGGFDFGWJVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2OS/c1-6-2-3-8(12)9(4-6)16-11-7(5-14)10(13)15-17-11/h2-4H,1H3.

What are the key properties of 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile?

3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile has a molecular weight of 285.16 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133424572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133424572 — identifiers, structure, computed properties (public domain)

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