5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one

C13H9NO2S2 — CID 143795320

IUPAC5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one
SMILESCC(=O)c1ccc(-c2ccc3s[nH]c(=O)c3c2)s1
InChIInChI=1S/C13H9NO2S2/c1-7(15)10-4-5-11(17-10)8-2-3-12-9(6-8)13(16)14-18-12/h2-6H,1H3,(H,14,16)
InChIKeyAKZVVIDZPONBIV-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.52
Rot. Bonds2

About 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one

5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one (PubChem CID 143795320) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one
PubChem CID143795320
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one
SMILESCC(=O)c1ccc(-c2ccc3s[nH]c(=O)c3c2)s1
InChIInChI=1S/C13H9NO2S2/c1-7(15)10-4-5-11(17-10)8-2-3-12-9(6-8)13(16)14-18-12/h2-6H,1H3,(H,14,16)
InChIKeyAKZVVIDZPONBIV-UHFFFAOYSA-N
XLogP3.52
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,4-dimethylphenyl)thiophen-2-yl]ethanone
CID 13401836
1-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]ethanone
CID 62813066
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
1-[5-(4-bromo-3-chlorophenyl)thiophen-2-yl]ethanone
CID 107615063
1-[5-(3-bromo-4-fluorophenyl)thiophen-2-yl]ethanone
CID 104780316
1-[5-(6-bromonaphthalen-2-yl)thiophen-2-yl]ethanone
CID 81259902
1-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]ethanone
CID 79050472
1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone
CID 134618423
1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
CID 82541874
1-[5-[3-(methoxymethyl)phenyl]thiophen-2-yl]ethanone
CID 54965439
1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
CID 11623891
4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one
CID 135464929

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one (CID 143795320) is 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one is CC(=O)c1ccc(-c2ccc3s[nH]c(=O)c3c2)s1.
What is the InChIKey of 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is AKZVVIDZPONBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S2/c1-7(15)10-4-5-11(17-10)8-2-3-12-9(6-8)13(16)14-18-12/h2-6H,1H3,(H,14,16).
What are the key properties of 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one?
5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 275.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetylthiophen-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 143795320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).