3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid

C10H11NO4S — CID 13059143

IUPAC3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C10H11NO4S/c12-10(13)5-6-11-7-8-3-1-2-4-9(8)16(11,14)15/h1-4H,5-7H2,(H,12,13)
InChIKeyOLYRSIKEJVRNHB-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.67
Rot. Bonds3

About 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid

3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid (PubChem CID 13059143) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid
PubChem CID13059143
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C10H11NO4S/c12-10(13)5-6-11-7-8-3-1-2-4-9(8)16(11,14)15/h1-4H,5-7H2,(H,12,13)
InChIKeyOLYRSIKEJVRNHB-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid (CID 13059143) is 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid is O=C(O)CCN1Cc2ccccc2S1(=O)=O.
What is the InChIKey of 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid?
The InChIKey is OLYRSIKEJVRNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)5-6-11-7-8-3-1-2-4-9(8)16(11,14)15/h1-4H,5-7H2,(H,12,13).
What are the key properties of 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid?
3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid has a molecular weight of 241.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 13059143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).