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

C10H12FNO2S — CID 105486509

IUPAC3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(s1)CC(F)CC2
InChIInChI=1S/C10H12FNO2S/c11-6-1-2-7-8(5-6)15-9(12-7)3-4-10(13)14/h6H,1-5H2,(H,13,14)
InChIKeyCBOSRTYCGSFVGA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.99
Rot. Bonds3

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

3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 105486509) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
PubChem CID105486509
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(s1)CC(F)CC2
InChIInChI=1S/C10H12FNO2S/c11-6-1-2-7-8(5-6)15-9(12-7)3-4-10(13)14/h6H,1-5H2,(H,13,14)
InChIKeyCBOSRTYCGSFVGA-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-fluoro-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanoic acid
CID 105468443
3-(7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
CID 105486510
2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
CID 115066888
2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84695210
N-cyclopentyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388544
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
(6R)-2-butyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 99908843
sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
CID 71755869
2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-methylethanamine
CID 62542565
(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
CID 121002752
3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
CID 114352633
(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 86313335

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid (CID 105486509) is 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid is O=C(O)CCc1nc2c(s1)CC(F)CC2.
What is the InChIKey of 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is CBOSRTYCGSFVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-6-1-2-7-8(5-6)15-9(12-7)3-4-10(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 105486509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).