2-ethynyl-4-methoxy-1,3-thiazole

C6H5NOS — CID 45079318

IUPAC2-ethynyl-4-methoxy-1,3-thiazole
SMILESC#Cc1nc(OC)cs1
InChIInChI=1S/C6H5NOS/c1-3-6-7-5(8-2)4-9-6/h1,4H,2H3
InChIKeyUVTCBYIMSVITGL-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.13
Rot. Bonds1

About 2-ethynyl-4-methoxy-1,3-thiazole

2-ethynyl-4-methoxy-1,3-thiazole (PubChem CID 45079318) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-ethynyl-4-methoxy-1,3-thiazole.

Molecular Properties

Compound Name2-ethynyl-4-methoxy-1,3-thiazole
PubChem CID45079318
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name2-ethynyl-4-methoxy-1,3-thiazole
SMILESC#Cc1nc(OC)cs1
InChIInChI=1S/C6H5NOS/c1-3-6-7-5(8-2)4-9-6/h1,4H,2H3
InChIKeyUVTCBYIMSVITGL-UHFFFAOYSA-N
XLogP1.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.13
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-ethynyl-4-methoxy-1,3-thiazole?
The IUPAC name of 2-ethynyl-4-methoxy-1,3-thiazole (CID 45079318) is 2-ethynyl-4-methoxy-1,3-thiazole.
What is the SMILES notation for 2-ethynyl-4-methoxy-1,3-thiazole?
The canonical SMILES for 2-ethynyl-4-methoxy-1,3-thiazole is C#Cc1nc(OC)cs1.
What is the InChIKey of 2-ethynyl-4-methoxy-1,3-thiazole?
The InChIKey is UVTCBYIMSVITGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c1-3-6-7-5(8-2)4-9-6/h1,4H,2H3.
What are the key properties of 2-ethynyl-4-methoxy-1,3-thiazole?
2-ethynyl-4-methoxy-1,3-thiazole has a molecular weight of 139.18 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-methoxy-1,3-thiazole is sourced from PubChem (CID 45079318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).