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

C12H9NS — CID 10921526

IUPAC2-methyl-4-(2-phenylethynyl)-1,3-thiazole
SMILESCc1nc(C#Cc2ccccc2)cs1
InChIInChI=1S/C12H9NS/c1-10-13-12(9-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3
InChIKeyNZHWBWVBWDOSJY-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.85
Rot. Bonds

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

2-methyl-4-(2-phenylethynyl)-1,3-thiazole (PubChem CID 10921526) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-(2-phenylethynyl)-1,3-thiazole
PubChem CID10921526
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name2-methyl-4-(2-phenylethynyl)-1,3-thiazole
SMILESCc1nc(C#Cc2ccccc2)cs1
InChIInChI=1S/C12H9NS/c1-10-13-12(9-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3
InChIKeyNZHWBWVBWDOSJY-UHFFFAOYSA-N
XLogP2.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.85
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 2-methyl-4-(2-phenylethynyl)-1,3-thiazole?
The IUPAC name of 2-methyl-4-(2-phenylethynyl)-1,3-thiazole (CID 10921526) is 2-methyl-4-(2-phenylethynyl)-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-(2-phenylethynyl)-1,3-thiazole?
The canonical SMILES for 2-methyl-4-(2-phenylethynyl)-1,3-thiazole is Cc1nc(C#Cc2ccccc2)cs1.
What is the InChIKey of 2-methyl-4-(2-phenylethynyl)-1,3-thiazole?
The InChIKey is NZHWBWVBWDOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-10-13-12(9-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3.
What are the key properties of 2-methyl-4-(2-phenylethynyl)-1,3-thiazole?
2-methyl-4-(2-phenylethynyl)-1,3-thiazole has a molecular weight of 199.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylethynyl)-1,3-thiazole is sourced from PubChem (CID 10921526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).