2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole

C9H6N2S2 — CID 70088513

IUPAC2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cscn2)cs1
InChIInChI=1S/C9H6N2S2/c1-7-11-9(5-13-7)3-2-8-4-12-6-10-8/h4-6H,1H3
InChIKeyOLGDUNSXOGTHQZ-UHFFFAOYSA-N
MW206.30 g/mol
LogP2.31
Rot. Bonds

About 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole

2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole (PubChem CID 70088513) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole
PubChem CID70088513
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cscn2)cs1
InChIInChI=1S/C9H6N2S2/c1-7-11-9(5-13-7)3-2-8-4-12-6-10-8/h4-6H,1H3
InChIKeyOLGDUNSXOGTHQZ-UHFFFAOYSA-N
XLogP2.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 52.31
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-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole (CID 70088513) is 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cscn2)cs1.
What is the InChIKey of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole?
The InChIKey is OLGDUNSXOGTHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c1-7-11-9(5-13-7)3-2-8-4-12-6-10-8/h4-6H,1H3.
What are the key properties of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole?
2-methyl-4-[2-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole has a molecular weight of 206.30 g/mol, XLogP of 2.31, 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-(1,3-thiazol-4-yl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 70088513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).