6-propanoyl-3H-1,3-benzothiazol-2-one

C10H9NO2S — CID 11009107

IUPAC6-propanoyl-3H-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C10H9NO2S/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13)
InChIKeyFNTVLJBACRTHSY-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.18
Rot. Bonds2

About 6-propanoyl-3H-1,3-benzothiazol-2-one

6-propanoyl-3H-1,3-benzothiazol-2-one (PubChem CID 11009107) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 6-propanoyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-propanoyl-3H-1,3-benzothiazol-2-one
PubChem CID11009107
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name6-propanoyl-3H-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C10H9NO2S/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13)
InChIKeyFNTVLJBACRTHSY-UHFFFAOYSA-N
XLogP2.18
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propanoyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-propanoyl-3H-1,3-benzothiazol-2-one (CID 11009107) is 6-propanoyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-propanoyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-propanoyl-3H-1,3-benzothiazol-2-one is CCC(=O)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-propanoyl-3H-1,3-benzothiazol-2-one?
The InChIKey is FNTVLJBACRTHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of 6-propanoyl-3H-1,3-benzothiazol-2-one?
6-propanoyl-3H-1,3-benzothiazol-2-one has a molecular weight of 207.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11009107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).