2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid

C10H6FNO4S — CID 118234147

IUPAC2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(O)Cc1nc2cc(C(=O)O)c(F)cc2s1
InChIInChI=1S/C10H6FNO4S/c11-5-2-7-6(1-4(5)10(15)16)12-8(17-7)3-9(13)14/h1-2H,3H2,(H,13,14)(H,15,16)
InChIKeyHCWIOGIUVSBJCD-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.76
Rot. Bonds3

About 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid

2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid (PubChem CID 118234147) has the molecular formula C10H6FNO4S and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid
PubChem CID118234147
Molecular FormulaC10H6FNO4S
Molecular Weight255.23 g/mol
Exact Mass255.00
IUPAC Name2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(O)Cc1nc2cc(C(=O)O)c(F)cc2s1
InChIInChI=1S/C10H6FNO4S/c11-5-2-7-6(1-4(5)10(15)16)12-8(17-7)3-9(13)14/h1-2H,3H2,(H,13,14)(H,15,16)
InChIKeyHCWIOGIUVSBJCD-UHFFFAOYSA-N
XLogP1.76
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid (CID 118234147) is 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid is O=C(O)Cc1nc2cc(C(=O)O)c(F)cc2s1.
What is the InChIKey of 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is HCWIOGIUVSBJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO4S/c11-5-2-7-6(1-4(5)10(15)16)12-8(17-7)3-9(13)14/h1-2H,3H2,(H,13,14)(H,15,16).
What are the key properties of 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid?
2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 118234147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).