2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one

C15H10N2O2S — CID 81435140

IUPAC2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1cccc(C#CCO)n1
InChIInChI=1S/C15H10N2O2S/c18-10-4-6-11-5-3-9-14(16-11)17-15(19)12-7-1-2-8-13(12)20-17/h1-3,5,7-9,18H,10H2
InChIKeyPEBLPJVFZMILPJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.79
Rot. Bonds1

About 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one

2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one (PubChem CID 81435140) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one
PubChem CID81435140
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1cccc(C#CCO)n1
InChIInChI=1S/C15H10N2O2S/c18-10-4-6-11-5-3-9-14(16-11)17-15(19)12-7-1-2-8-13(12)20-17/h1-3,5,7-9,18H,10H2
InChIKeyPEBLPJVFZMILPJ-UHFFFAOYSA-N
XLogP1.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one (CID 81435140) is 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1cccc(C#CCO)n1.
What is the InChIKey of 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
The InChIKey is PEBLPJVFZMILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c18-10-4-6-11-5-3-9-14(16-11)17-15(19)12-7-1-2-8-13(12)20-17/h1-3,5,7-9,18H,10H2.
What are the key properties of 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one has a molecular weight of 282.32 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 81435140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).