3,6-di(propanoyl)-1,3-benzothiazol-2-one

C13H13NO3S — CID 10635279

IUPAC3,6-di(propanoyl)-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2C(=O)CC
InChIInChI=1S/C13H13NO3S/c1-3-10(15)8-5-6-9-11(7-8)18-13(17)14(9)12(16)4-2/h5-7H,3-4H2,1-2H3
InChIKeyPPKQMPGSPPSHKB-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.71
Rot. Bonds3

About 3,6-di(propanoyl)-1,3-benzothiazol-2-one

3,6-di(propanoyl)-1,3-benzothiazol-2-one (PubChem CID 10635279) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3,6-di(propanoyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3,6-di(propanoyl)-1,3-benzothiazol-2-one
PubChem CID10635279
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3,6-di(propanoyl)-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2C(=O)CC
InChIInChI=1S/C13H13NO3S/c1-3-10(15)8-5-6-9-11(7-8)18-13(17)14(9)12(16)4-2/h5-7H,3-4H2,1-2H3
InChIKeyPPKQMPGSPPSHKB-UHFFFAOYSA-N
XLogP2.71
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(propanoyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3,6-di(propanoyl)-1,3-benzothiazol-2-one (CID 10635279) is 3,6-di(propanoyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3,6-di(propanoyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3,6-di(propanoyl)-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2C(=O)CC.
What is the InChIKey of 3,6-di(propanoyl)-1,3-benzothiazol-2-one?
The InChIKey is PPKQMPGSPPSHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-10(15)8-5-6-9-11(7-8)18-13(17)14(9)12(16)4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3,6-di(propanoyl)-1,3-benzothiazol-2-one?
3,6-di(propanoyl)-1,3-benzothiazol-2-one has a molecular weight of 263.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(propanoyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 10635279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).