4-(2-phenylethynyl)-1,3-thiazole

C11H7NS — CID 11769227

IUPAC4-(2-phenylethynyl)-1,3-thiazole
SMILESC(#Cc1cscn1)c1ccccc1
InChIInChI=1S/C11H7NS/c1-2-4-10(5-3-1)6-7-11-8-13-9-12-11/h1-5,8-9H
InChIKeyRESHTYCQJVKIMQ-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.54
Rot. Bonds

About 4-(2-phenylethynyl)-1,3-thiazole

4-(2-phenylethynyl)-1,3-thiazole (PubChem CID 11769227) has the molecular formula C11H7NS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(2-phenylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-phenylethynyl)-1,3-thiazole
PubChem CID11769227
Molecular FormulaC11H7NS
Molecular Weight185.25 g/mol
Exact Mass185.03
IUPAC Name4-(2-phenylethynyl)-1,3-thiazole
SMILESC(#Cc1cscn1)c1ccccc1
InChIInChI=1S/C11H7NS/c1-2-4-10(5-3-1)6-7-11-8-13-9-12-11/h1-5,8-9H
InChIKeyRESHTYCQJVKIMQ-UHFFFAOYSA-N
XLogP2.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-phenylethynyl)-1,3-thiazole?
The IUPAC name of 4-(2-phenylethynyl)-1,3-thiazole (CID 11769227) is 4-(2-phenylethynyl)-1,3-thiazole.
What is the SMILES notation for 4-(2-phenylethynyl)-1,3-thiazole?
The canonical SMILES for 4-(2-phenylethynyl)-1,3-thiazole is C(#Cc1cscn1)c1ccccc1.
What is the InChIKey of 4-(2-phenylethynyl)-1,3-thiazole?
The InChIKey is RESHTYCQJVKIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS/c1-2-4-10(5-3-1)6-7-11-8-13-9-12-11/h1-5,8-9H.
What are the key properties of 4-(2-phenylethynyl)-1,3-thiazole?
4-(2-phenylethynyl)-1,3-thiazole has a molecular weight of 185.25 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)-1,3-thiazole is sourced from PubChem (CID 11769227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).