4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid

C11H11NO3S — CID 5242333

IUPAC4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)sc2ccccc21
InChIInChI=1S/C11H11NO3S/c13-10(14)6-3-7-12-8-4-1-2-5-9(8)16-11(12)15/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyZRQWYFKVZWWBSB-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.93
Rot. Bonds4

About 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid

4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid (PubChem CID 5242333) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid
PubChem CID5242333
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)sc2ccccc21
InChIInChI=1S/C11H11NO3S/c13-10(14)6-3-7-12-8-4-1-2-5-9(8)16-11(12)15/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyZRQWYFKVZWWBSB-UHFFFAOYSA-N
XLogP1.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid?
The IUPAC name of 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid (CID 5242333) is 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid?
The canonical SMILES for 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid is O=C(O)CCCn1c(=O)sc2ccccc21.
What is the InChIKey of 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid?
The InChIKey is ZRQWYFKVZWWBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-10(14)6-3-7-12-8-4-1-2-5-9(8)16-11(12)15/h1-2,4-5H,3,6-7H2,(H,13,14).
What are the key properties of 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid?
4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-benzothiazol-3-yl)butanoic acid is sourced from PubChem (CID 5242333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).