4-(1,2-benzothiazol-7-yl)butanoic acid

C11H11NO2S — CID 117315894

IUPAC4-(1,2-benzothiazol-7-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2cnsc12
InChIInChI=1S/C11H11NO2S/c13-10(14)6-2-4-8-3-1-5-9-7-12-15-11(8)9/h1,3,5,7H,2,4,6H2,(H,13,14)
InChIKeyJBXYSGVUMVRSPZ-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.70
Rot. Bonds4

About 4-(1,2-benzothiazol-7-yl)butanoic acid

4-(1,2-benzothiazol-7-yl)butanoic acid (PubChem CID 117315894) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,2-benzothiazol-7-yl)butanoic acid
PubChem CID117315894
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-(1,2-benzothiazol-7-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2cnsc12
InChIInChI=1S/C11H11NO2S/c13-10(14)6-2-4-8-3-1-5-9-7-12-15-11(8)9/h1,3,5,7H,2,4,6H2,(H,13,14)
InChIKeyJBXYSGVUMVRSPZ-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

O-[2-(1,2-benzothiazol-7-yl)ethyl]hydroxylamine
CID 117284726
4-pyren-1-ylbutanoic acid
CID 158173508
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
10-(1-hydroxynaphthalen-2-yl)decanoic acid
CID 151914986
21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid
CID 174843793
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid
CID 117318569
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
3-[6-(2-carboxyethyl)-2-pyridinyl]propanoic acid
CID 22717208
4-(2-chloroquinolin-3-yl)butanoic acid
CID 116985219

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-7-yl)butanoic acid?
The IUPAC name of 4-(1,2-benzothiazol-7-yl)butanoic acid (CID 117315894) is 4-(1,2-benzothiazol-7-yl)butanoic acid.
What is the SMILES notation for 4-(1,2-benzothiazol-7-yl)butanoic acid?
The canonical SMILES for 4-(1,2-benzothiazol-7-yl)butanoic acid is O=C(O)CCCc1cccc2cnsc12.
What is the InChIKey of 4-(1,2-benzothiazol-7-yl)butanoic acid?
The InChIKey is JBXYSGVUMVRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-10(14)6-2-4-8-3-1-5-9-7-12-15-11(8)9/h1,3,5,7H,2,4,6H2,(H,13,14).
What are the key properties of 4-(1,2-benzothiazol-7-yl)butanoic acid?
4-(1,2-benzothiazol-7-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-7-yl)butanoic acid is sourced from PubChem (CID 117315894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).