2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid

C16H12FNO2S — CID 103429906

IUPAC2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nc3cc(F)ccc3s2)c1C(=O)O
InChIInChI=1S/C16H12FNO2S/c1-8-3-4-9(2)14(16(19)20)13(8)15-18-11-7-10(17)5-6-12(11)21-15/h3-7H,1-2H3,(H,19,20)
InChIKeyHMTOJXDOLAFKQX-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.42
Rot. Bonds2

About 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid

2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid (PubChem CID 103429906) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
PubChem CID103429906
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nc3cc(F)ccc3s2)c1C(=O)O
InChIInChI=1S/C16H12FNO2S/c1-8-3-4-9(2)14(16(19)20)13(8)15-18-11-7-10(17)5-6-12(11)21-15/h3-7H,1-2H3,(H,19,20)
InChIKeyHMTOJXDOLAFKQX-UHFFFAOYSA-N
XLogP4.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 134517914
[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135069738
3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 103499778
[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135066864
2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
CID 43305621
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 82830356
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692
2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422773
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid (CID 103429906) is 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(-c2nc3cc(F)ccc3s2)c1C(=O)O.
What is the InChIKey of 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid?
The InChIKey is HMTOJXDOLAFKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c1-8-3-4-9(2)14(16(19)20)13(8)15-18-11-7-10(17)5-6-12(11)21-15/h3-7H,1-2H3,(H,19,20).
What are the key properties of 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid?
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).