4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid

C9H7FN2O2S — CID 139407028

IUPAC4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCNc1nc2c(F)cc(C(=O)O)cc2s1
InChIInChI=1S/C9H7FN2O2S/c1-11-9-12-7-5(10)2-4(8(13)14)3-6(7)15-9/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyHIVCGXLMIIWSDR-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.18
Rot. Bonds2

About 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid

4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 139407028) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID139407028
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCNc1nc2c(F)cc(C(=O)O)cc2s1
InChIInChI=1S/C9H7FN2O2S/c1-11-9-12-7-5(10)2-4(8(13)14)3-6(7)15-9/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyHIVCGXLMIIWSDR-UHFFFAOYSA-N
XLogP2.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid (CID 139407028) is 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid is CNc1nc2c(F)cc(C(=O)O)cc2s1.
What is the InChIKey of 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is HIVCGXLMIIWSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c1-11-9-12-7-5(10)2-4(8(13)14)3-6(7)15-9/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid?
4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 139407028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).