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

C11H11NO2S — CID 22012272

IUPAC4-(1,2-benzothiazol-3-yl)butanoic acid
SMILESO=C(O)CCCc1nsc2ccccc12
InChIInChI=1S/C11H11NO2S/c13-11(14)7-3-5-9-8-4-1-2-6-10(8)15-12-9/h1-2,4,6H,3,5,7H2,(H,13,14)
InChIKeyAVCMPZUZKVCNNW-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.70
Rot. Bonds4

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

4-(1,2-benzothiazol-3-yl)butanoic acid (PubChem CID 22012272) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,2-benzothiazol-3-yl)butanoic acid
PubChem CID22012272
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-(1,2-benzothiazol-3-yl)butanoic acid
SMILESO=C(O)CCCc1nsc2ccccc12
InChIInChI=1S/C11H11NO2S/c13-11(14)7-3-5-9-8-4-1-2-6-10(8)15-12-9/h1-2,4,6H,3,5,7H2,(H,13,14)
InChIKeyAVCMPZUZKVCNNW-UHFFFAOYSA-N
XLogP2.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-3-yl)butanoic acid?
The IUPAC name of 4-(1,2-benzothiazol-3-yl)butanoic acid (CID 22012272) is 4-(1,2-benzothiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(1,2-benzothiazol-3-yl)butanoic acid?
The canonical SMILES for 4-(1,2-benzothiazol-3-yl)butanoic acid is O=C(O)CCCc1nsc2ccccc12.
What is the InChIKey of 4-(1,2-benzothiazol-3-yl)butanoic acid?
The InChIKey is AVCMPZUZKVCNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-11(14)7-3-5-9-8-4-1-2-6-10(8)15-12-9/h1-2,4,6H,3,5,7H2,(H,13,14).
What are the key properties of 4-(1,2-benzothiazol-3-yl)butanoic acid?
4-(1,2-benzothiazol-3-yl)butanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-3-yl)butanoic acid is sourced from PubChem (CID 22012272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).