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

Name: 3,6-di(propanoyl)-1,3-benzothiazol-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₃NO₃S — CID 10635279

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3,6-di(propanoyl)-1,3-benzothiazol-2-one
PubChem CID	10635279
Molecular Formula	C₁₃H₁₃NO₃S
Molecular Weight	263.32 g/mol
Exact Mass	263.06
IUPAC Name	3,6-di(propanoyl)-1,3-benzothiazol-2-one
SMILES	CCC(=O)c1ccc2c(c1)sc(=O)n2C(=O)CC
InChI	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
InChIKey	PPKQMPGSPPSHKB-UHFFFAOYSA-N
XLogP	2.71
TPSA	56.14 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.32
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 10635279 — identifiers, structure, computed properties (public domain)

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