4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid

C11H11FN2O2S — CID 82193008

IUPAC4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H11FN2O2S/c12-7-3-4-8-9(6-7)17-11(14-8)13-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,13,14)(H,15,16)
InChIKeySLFYTNMWSIWDMN-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.71
Rot. Bonds5

About 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid

4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid (PubChem CID 82193008) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
PubChem CID82193008
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H11FN2O2S/c12-7-3-4-8-9(6-7)17-11(14-8)13-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,13,14)(H,15,16)
InChIKeySLFYTNMWSIWDMN-UHFFFAOYSA-N
XLogP2.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193020
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115427
6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487886
6-fluoro-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79143888
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl carbamate
CID 83204723
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 79143470
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79144613

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid (CID 82193008) is 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid is O=C(O)CCCNc1nc2ccc(F)cc2s1.
What is the InChIKey of 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid?
The InChIKey is SLFYTNMWSIWDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c12-7-3-4-8-9(6-7)17-11(14-8)13-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid?
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 82193008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).