1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone

C13H9NOS2 — CID 46894467

IUPAC1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nc(-c3cccs3)sc2c1
InChIInChI=1S/C13H9NOS2/c1-8(15)9-4-5-10-12(7-9)17-13(14-10)11-3-2-6-16-11/h2-7H,1H3
InChIKeyNNPRYDBOKDOMFV-UHFFFAOYSA-N
MW259.36 g/mol
LogP4.23
Rot. Bonds2

About 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone

1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone (PubChem CID 46894467) has the molecular formula C13H9NOS2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
PubChem CID46894467
Molecular FormulaC13H9NOS2
Molecular Weight259.36 g/mol
Exact Mass259.01
IUPAC Name1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nc(-c3cccs3)sc2c1
InChIInChI=1S/C13H9NOS2/c1-8(15)9-4-5-10-12(7-9)17-13(14-10)11-3-2-6-16-11/h2-7H,1H3
InChIKeyNNPRYDBOKDOMFV-UHFFFAOYSA-N
XLogP4.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
N-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-1,3-benzothiazole-6-carboxamide
CID 117086819
N-(1-benzylpiperidin-4-yl)-2-thiophen-2-yl-1,3-benzothiazole-6-carboxamide
CID 117088807
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
1-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
CID 82430291
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18708153
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 71795404
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane
CID 158823811
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone?
The IUPAC name of 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone (CID 46894467) is 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone.
What is the SMILES notation for 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone?
The canonical SMILES for 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone is CC(=O)c1ccc2nc(-c3cccs3)sc2c1.
What is the InChIKey of 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone?
The InChIKey is NNPRYDBOKDOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS2/c1-8(15)9-4-5-10-12(7-9)17-13(14-10)11-3-2-6-16-11/h2-7H,1H3.
What are the key properties of 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone?
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone has a molecular weight of 259.36 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone is sourced from PubChem (CID 46894467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).