2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole

C14H9N3S — CID 11594013

IUPAC2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole
SMILESCc1nc(C#Cc2ccc3nccnc3c2)cs1
InChIInChI=1S/C14H9N3S/c1-10-17-12(9-18-10)4-2-11-3-5-13-14(8-11)16-7-6-15-13/h3,5-9H,1H3
InChIKeyCCKLEWMJRSQMRL-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.79
Rot. Bonds

About 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole

2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole (PubChem CID 11594013) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole
PubChem CID11594013
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole
SMILESCc1nc(C#Cc2ccc3nccnc3c2)cs1
InChIInChI=1S/C14H9N3S/c1-10-17-12(9-18-10)4-2-11-3-5-13-14(8-11)16-7-6-15-13/h3,5-9H,1H3
InChIKeyCCKLEWMJRSQMRL-UHFFFAOYSA-N
XLogP2.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.79
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-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole?
The IUPAC name of 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole (CID 11594013) is 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole?
The canonical SMILES for 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole is Cc1nc(C#Cc2ccc3nccnc3c2)cs1.
What is the InChIKey of 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole?
The InChIKey is CCKLEWMJRSQMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c1-10-17-12(9-18-10)4-2-11-3-5-13-14(8-11)16-7-6-15-13/h3,5-9H,1H3.
What are the key properties of 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole?
2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole has a molecular weight of 251.31 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-quinoxalin-6-ylethynyl)-1,3-thiazole is sourced from PubChem (CID 11594013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).