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

C12H13NO2S — CID 10466604

IUPAC6-pentanoyl-3H-1,3-benzothiazol-2-one
SMILESCCCCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H13NO2S/c1-2-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13-9/h5-7H,2-4H2,1H3,(H,13,15)
InChIKeyIMWGDCYBFVXJOO-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.96
Rot. Bonds4

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

6-pentanoyl-3H-1,3-benzothiazol-2-one (PubChem CID 10466604) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-pentanoyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-pentanoyl-3H-1,3-benzothiazol-2-one
PubChem CID10466604
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-pentanoyl-3H-1,3-benzothiazol-2-one
SMILESCCCCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H13NO2S/c1-2-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13-9/h5-7H,2-4H2,1H3,(H,13,15)
InChIKeyIMWGDCYBFVXJOO-UHFFFAOYSA-N
XLogP2.96
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-pentanoyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-pentanoyl-3H-1,3-benzothiazol-2-one (CID 10466604) is 6-pentanoyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-pentanoyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-pentanoyl-3H-1,3-benzothiazol-2-one is CCCCC(=O)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-pentanoyl-3H-1,3-benzothiazol-2-one?
The InChIKey is IMWGDCYBFVXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13-9/h5-7H,2-4H2,1H3,(H,13,15).
What are the key properties of 6-pentanoyl-3H-1,3-benzothiazol-2-one?
6-pentanoyl-3H-1,3-benzothiazol-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentanoyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10466604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).