3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid

C10H12FNO2S — CID 105486510

IUPAC3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(s1)C(F)CCC2
InChIInChI=1S/C10H12FNO2S/c11-6-2-1-3-7-10(6)15-8(12-7)4-5-9(13)14/h6H,1-5H2,(H,13,14)
InChIKeyQTFSFXPAUSUQIM-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.51
Rot. Bonds3

About 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid

3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 105486510) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
PubChem CID105486510
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(s1)C(F)CCC2
InChIInChI=1S/C10H12FNO2S/c11-6-2-1-3-7-10(6)15-8(12-7)4-5-9(13)14/h6H,1-5H2,(H,13,14)
InChIKeyQTFSFXPAUSUQIM-UHFFFAOYSA-N
XLogP2.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid (CID 105486510) is 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid is O=C(O)CCc1nc2c(s1)C(F)CCC2.
What is the InChIKey of 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is QTFSFXPAUSUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-6-2-1-3-7-10(6)15-8(12-7)4-5-9(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 105486510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).