4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile

C9H7ClN2OS — CID 130580653

IUPAC4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile
SMILESC#CC(C)(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H7ClN2OS/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h1H,2-3H3
InChIKeyGLBGYWMLFMNVKG-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.46
Rot. Bonds2

About 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile

4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile (PubChem CID 130580653) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile
PubChem CID130580653
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile
SMILESC#CC(C)(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H7ClN2OS/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h1H,2-3H3
InChIKeyGLBGYWMLFMNVKG-UHFFFAOYSA-N
XLogP2.46
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile (CID 130580653) is 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile is C#CC(C)(C)Oc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile?
The InChIKey is GLBGYWMLFMNVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h1H,2-3H3.
What are the key properties of 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile has a molecular weight of 226.69 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylbut-3-yn-2-yloxy)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).