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

C11H11NO2S — CID 829788

IUPAC4-(1,3-benzothiazol-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyDOTLYHUQAIHKEV-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.70
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)butanoic acid (PubChem CID 829788) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)butanoic acid
PubChem CID829788
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-(1,3-benzothiazol-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyDOTLYHUQAIHKEV-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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Related Compounds

2-(2-Benzothiazolylthio)acetic acid
CID 80525
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
2-Ethyl-1,3-benzothiazole
CID 638567
(1,3-Benzothiazol-2-yl)acetic acid
CID 4961664
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
CID 76567
3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 7131995
(1,3-Benzothiazol-2-yl)methanol
CID 268122

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)butanoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)butanoic acid (CID 829788) is 4-(1,3-benzothiazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)butanoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)butanoic acid is O=C(O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)butanoic acid?
The InChIKey is DOTLYHUQAIHKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14).
What are the key properties of 4-(1,3-benzothiazol-2-yl)butanoic acid?
4-(1,3-benzothiazol-2-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-(1,3-benzothiazol-2-yl)butanoic acid is sourced from PubChem (CID 829788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).