2-ethynyl-1,3-benzothiazole

C9H5NS — CID 640710

IUPAC2-ethynyl-1,3-benzothiazole
SMILESC#Cc1nc2ccccc2s1
InChIInChI=1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKeyZLVCPVCGNOKHRF-UHFFFAOYSA-N
MW159.21 g/mol
LogP2.28
Rot. Bonds

About 2-ethynyl-1,3-benzothiazole

2-ethynyl-1,3-benzothiazole (PubChem CID 640710) has the molecular formula C9H5NS and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-ethynyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethynyl-1,3-benzothiazole
PubChem CID640710
Molecular FormulaC9H5NS
Molecular Weight159.21 g/mol
Exact Mass159.01
IUPAC Name2-ethynyl-1,3-benzothiazole
SMILESC#Cc1nc2ccccc2s1
InChIInChI=1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKeyZLVCPVCGNOKHRF-UHFFFAOYSA-N
XLogP2.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 52.28
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-ethynyl-1,3-benzothiazole?
The IUPAC name of 2-ethynyl-1,3-benzothiazole (CID 640710) is 2-ethynyl-1,3-benzothiazole.
What is the SMILES notation for 2-ethynyl-1,3-benzothiazole?
The canonical SMILES for 2-ethynyl-1,3-benzothiazole is C#Cc1nc2ccccc2s1.
What is the InChIKey of 2-ethynyl-1,3-benzothiazole?
The InChIKey is ZLVCPVCGNOKHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H.
What are the key properties of 2-ethynyl-1,3-benzothiazole?
2-ethynyl-1,3-benzothiazole has a molecular weight of 159.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3-benzothiazole is sourced from PubChem (CID 640710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).