1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone

C13H9NO2S2 — CID 113437421

IUPAC1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C13H9NO2S2/c1-8(15)10-6-7-12(16-10)18-13-14-9-4-2-3-5-11(9)17-13/h2-7H,1H3
InChIKeyHSJVNURQCKTHKW-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.24
Rot. Bonds3

About 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone

1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone (PubChem CID 113437421) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
PubChem CID113437421
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C13H9NO2S2/c1-8(15)10-6-7-12(16-10)18-13-14-9-4-2-3-5-11(9)17-13/h2-7H,1H3
InChIKeyHSJVNURQCKTHKW-UHFFFAOYSA-N
XLogP4.24
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide
CID 6020464
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126200819
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 126000497
5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63941621
(Z)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5390829
1-[5-(phenothiazin-3-ylideneamino)furan-2-yl]ethanone
CID 161044936
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone (CID 113437421) is 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone is CC(=O)c1ccc(Sc2nc3ccccc3s2)o1.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone?
The InChIKey is HSJVNURQCKTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S2/c1-8(15)10-6-7-12(16-10)18-13-14-9-4-2-3-5-11(9)17-13/h2-7H,1H3.
What are the key properties of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone?
1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone has a molecular weight of 275.35 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone is sourced from PubChem (CID 113437421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).