1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone

C9H9NOS — CID 143850097

IUPAC1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone
SMILESCC(=O)c1nc2c(s1)CCC=C2
InChIInChI=1S/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2,4H,3,5H2,1H3
InChIKeyVJZNJXZRCUIJDV-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.31
Rot. Bonds1

About 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone

1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone (PubChem CID 143850097) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone
PubChem CID143850097
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone
SMILESCC(=O)c1nc2c(s1)CCC=C2
InChIInChI=1S/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2,4H,3,5H2,1H3
InChIKeyVJZNJXZRCUIJDV-UHFFFAOYSA-N
XLogP2.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone (CID 143850097) is 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone is CC(=O)c1nc2c(s1)CCC=C2.
What is the InChIKey of 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is VJZNJXZRCUIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2,4H,3,5H2,1H3.
What are the key properties of 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone?
1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 179.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 143850097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).