2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole

C9H7N3S — CID 89487255

IUPAC2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole
SMILESC#Cc1nc(-c2nccs2)cn1C
InChIInChI=1S/C9H7N3S/c1-3-8-11-7(6-12(8)2)9-10-4-5-13-9/h1,4-6H,2H3
InChIKeyHFRJOJADBILFEY-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.52
Rot. Bonds1

About 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole

2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole (PubChem CID 89487255) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole
PubChem CID89487255
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole
SMILESC#Cc1nc(-c2nccs2)cn1C
InChIInChI=1S/C9H7N3S/c1-3-8-11-7(6-12(8)2)9-10-4-5-13-9/h1,4-6H,2H3
InChIKeyHFRJOJADBILFEY-UHFFFAOYSA-N
XLogP1.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.52
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 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole?
The IUPAC name of 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole (CID 89487255) is 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole is C#Cc1nc(-c2nccs2)cn1C.
What is the InChIKey of 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole?
The InChIKey is HFRJOJADBILFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-3-8-11-7(6-12(8)2)9-10-4-5-13-9/h1,4-6H,2H3.
What are the key properties of 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole?
2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole has a molecular weight of 189.24 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynyl-1-methylimidazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 89487255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).