2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole

C10H7NS2 — CID 21283715

IUPAC2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole
SMILESCc1ccc(C#Cc2nccs2)s1
InChIInChI=1S/C10H7NS2/c1-8-2-3-9(13-8)4-5-10-11-6-7-12-10/h2-3,6-7H,1H3
InChIKeyPLKNSGKNMMPDHZ-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.91
Rot. Bonds

About 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole

2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole (PubChem CID 21283715) has the molecular formula C10H7NS2 and a molecular weight of 205.31 g/mol. Its IUPAC name is 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole
PubChem CID21283715
Molecular FormulaC10H7NS2
Molecular Weight205.31 g/mol
Exact Mass205.00
IUPAC Name2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole
SMILESCc1ccc(C#Cc2nccs2)s1
InChIInChI=1S/C10H7NS2/c1-8-2-3-9(13-8)4-5-10-11-6-7-12-10/h2-3,6-7H,1H3
InChIKeyPLKNSGKNMMPDHZ-UHFFFAOYSA-N
XLogP2.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole (CID 21283715) is 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole is Cc1ccc(C#Cc2nccs2)s1.
What is the InChIKey of 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole?
The InChIKey is PLKNSGKNMMPDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2/c1-8-2-3-9(13-8)4-5-10-11-6-7-12-10/h2-3,6-7H,1H3.
What are the key properties of 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole?
2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole has a molecular weight of 205.31 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylthiophen-2-yl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 21283715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).