1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone

C15H12N2O2S — CID 156596244

IUPAC1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
SMILESCC(=O)c1ccc2sc(-c3cncc(CO)c3)nc2c1
InChIInChI=1S/C15H12N2O2S/c1-9(19)11-2-3-14-13(5-11)17-15(20-14)12-4-10(8-18)6-16-7-12/h2-7,18H,8H2,1H3
InChIKeyAFTYTYLJGRIJDR-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.05
Rot. Bonds3

About 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone

1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone (PubChem CID 156596244) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
PubChem CID156596244
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
SMILESCC(=O)c1ccc2sc(-c3cncc(CO)c3)nc2c1
InChIInChI=1S/C15H12N2O2S/c1-9(19)11-2-3-14-13(5-11)17-15(20-14)12-4-10(8-18)6-16-7-12/h2-7,18H,8H2,1H3
InChIKeyAFTYTYLJGRIJDR-UHFFFAOYSA-N
XLogP3.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-(benzo[d]thiazol-2-yl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881937
N-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide
CID 156596237
(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide
CID 156596240
3-[5-(5-Acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide
CID 156596241
1-[2-[5-(Methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
CID 156596242
1-[2-[5-[(Propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
CID 156596243
3-[5-(5-Acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]propanamide
CID 156596245
Preparation of 2-(1,3-Benzothiazol-5-yl)-N-[(2S)-2-Hydroxy-2-(3-Pyridyl)Ethyl]-N-Propyl-Acetamide
CID 162379651
Preparation of 2-(1,3-Benzothiazol-6-yl)-N-[(2S)-2-Hydroxy-2-(3-Pyridyl)Ethyl]-N-Propyl-Acetamide
CID 162379732
2-(2-Pyridinyl)-5-benzothiazoleacetic acid
CID 206355
2-Benzothiazol-2-yl-nicotinic acid
CID 854757
2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide
CID 162379688

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone (CID 156596244) is 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone is CC(=O)c1ccc2sc(-c3cncc(CO)c3)nc2c1.
What is the InChIKey of 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The InChIKey is AFTYTYLJGRIJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9(19)11-2-3-14-13(5-11)17-15(20-14)12-4-10(8-18)6-16-7-12/h2-7,18H,8H2,1H3.
What are the key properties of 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone has a molecular weight of 284.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone is sourced from PubChem (CID 156596244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).